For BMRB entry 19813: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.030 1.060 RESID 3 (I): HA 4.640 4.640 4.499 0.141 RESID 3 (I): H 8.120 8.120 8.019 0.101 RESID 4 (N): HA 4.643 4.643 4.805 -0.162 RESID 4 (N): H 8.860 8.860 8.456 0.404 RESID 5 (V): HA 4.101 4.101 4.439 -0.338 RESID 5 (V): H 7.507 7.507 7.644 -0.137 RESID 6 (D): HA 5.086 5.086 5.345 -0.259 RESID 6 (D): H 8.417 8.417 8.222 0.195 RESID 7 (C): HA 4.587 4.587 4.560 0.027 RESID 7 (C): H 8.162 8.162 8.207 -0.045 RESID 8 (K): HA 4.322 4.322 4.273 0.049 RESID 8 (K): H 8.953 8.953 8.881 0.072 RESID 9 (H): HA 5.065 5.065 4.663 0.402 RESID 9 (H): H 8.082 8.082 7.208 0.874 RESID 10 (S): HA 4.778 4.778 4.497 0.281 RESID 10 (S): H 9.928 9.928 8.626 1.302 RESID 12 (Q): HA 4.234 4.234 4.534 -0.299 RESID 12 (Q): H 7.440 7.440 7.722 -0.282 RESID 13 (C): HA 4.698 4.698 4.536 0.162 RESID 13 (C): H 8.033 8.033 7.929 0.104 RESID 14 (L): HA 4.130 4.130 3.918 0.212 RESID 14 (L): H 7.060 7.060 7.457 -0.397 RESID 15 (K): HA 4.199 4.199 4.075 0.124 RESID 15 (K): H 9.022 9.022 8.545 0.477 RESID 16 (P): HA 4.187 4.187 4.319 -0.132 RESID 17 (C): HA 4.402 4.402 4.313 0.089 RESID 17 (C): H 7.937 7.937 7.958 -0.021 RESID 18 (K): HA 4.250 4.250 4.498 -0.248 RESID 18 (K): H 7.812 7.812 8.156 -0.344 RESID 19 (K): HA 4.008 4.008 4.121 -0.113 RESID 19 (K): H 8.481 8.481 7.985 0.496 RESID 20 (A): HA 4.390 4.390 4.219 0.171 RESID 20 (A): H 7.327 7.327 7.539 -0.212 RESID 21 (G): H 7.912 7.912 8.176 -0.264 RESID 22 (M): HA 4.513 4.513 4.973 -0.460 RESID 22 (M): H 8.041 8.041 8.327 -0.286 RESID 23 (R): HA 4.420 4.420 4.166 0.254 RESID 23 (R): H 8.476 8.476 8.333 0.143 RESID 24 (F): HA 4.315 4.315 4.700 -0.385 RESID 24 (F): H 8.155 8.155 7.153 1.002 RESID 25 (G): H 8.036 8.036 8.269 -0.233 RESID 26 (K): HA 4.575 4.575 4.708 -0.133 RESID 26 (K): H 8.982 8.982 8.736 0.246 RESID 27 (C): HA 4.768 4.768 5.233 -0.465 RESID 27 (C): H 8.743 8.743 8.664 0.079 RESID 28 (I): HA 4.286 4.286 4.448 -0.162 RESID 28 (I): H 8.839 8.839 9.149 -0.310 RESID 29 (N): HA 4.290 4.290 4.680 -0.390 RESID 29 (N): H 9.399 9.399 8.711 0.688 RESID 30 (G): H 8.154 8.154 8.109 0.045 RESID 31 (K): HA 5.364 5.364 5.020 0.344 RESID 31 (K): H 7.633 7.633 7.679 -0.046 RESID 32 (C): HA 4.915 4.915 5.292 -0.377 RESID 32 (C): H 8.315 8.315 9.144 -0.829 RESID 33 (D): HA 5.091 5.091 4.815 0.276 RESID 33 (D): H 9.453 9.453 8.124 1.329 RESID 34 (C): HA 5.188 5.188 5.124 0.064 RESID 34 (C): H 8.992 8.992 8.456 0.536 RESID 35 (T): HA 4.881 4.881 4.817 0.064 RESID 35 (T): H 8.676 8.676 8.573 0.103 RESID 36 (P): HA 4.312 4.312 4.557 -0.245 N HA C CA CB H RESID 3 (I): ----- 0.141 ----- ----- ----- 0.101 RESID 4 (N): ----- -0.162 ----- ----- ----- 0.404 RESID 5 (V): ----- -0.338 ----- ----- ----- -0.137 RESID 6 (D): ----- -0.259 ----- ----- ----- 0.195 RESID 7 (C): ----- 0.027 ----- ----- ----- -0.045 RESID 8 (K): ----- 0.049 ----- ----- ----- 0.072 RESID 9 (H): ----- 0.402 ----- ----- ----- 0.874 RESID 10 (S): ----- 0.281 ----- ----- ----- 1.302 RESID 12 (Q): ----- -0.299 ----- ----- ----- -0.282 RESID 13 (C): ----- 0.162 ----- ----- ----- 0.104 RESID 14 (L): ----- 0.212 ----- ----- ----- -0.397 RESID 15 (K): ----- 0.124 ----- ----- ----- 0.477 RESID 16 (P): ----- -0.132 ----- ----- ----- ----- RESID 17 (C): ----- 0.089 ----- ----- ----- -0.021 RESID 18 (K): ----- -0.248 ----- ----- ----- -0.344 RESID 19 (K): ----- -0.113 ----- ----- ----- 0.496 RESID 20 (A): ----- 0.171 ----- ----- ----- -0.212 RESID 21 (G): ----- ----- ----- ----- ----- -0.264 RESID 22 (M): ----- -0.460 ----- ----- ----- -0.286 RESID 23 (R): ----- 0.254 ----- ----- ----- 0.143 RESID 24 (F): ----- -0.385 ----- ----- ----- 1.002 RESID 25 (G): ----- ----- ----- ----- ----- -0.233 RESID 26 (K): ----- -0.133 ----- ----- ----- 0.246 RESID 27 (C): ----- -0.465 ----- ----- ----- 0.079 RESID 28 (I): ----- -0.162 ----- ----- ----- -0.310 RESID 29 (N): ----- -0.390 ----- ----- ----- 0.688 RESID 30 (G): ----- ----- ----- ----- ----- 0.045 RESID 31 (K): ----- 0.344 ----- ----- ----- -0.046 RESID 32 (C): ----- -0.377 ----- ----- ----- -0.829 RESID 33 (D): ----- 0.276 ----- ----- ----- 1.329 RESID 34 (C): ----- 0.064 ----- ----- ----- 0.536 RESID 35 (T): ----- 0.064 ----- ----- ----- 0.103 RESID 36 (P): ----- -0.245 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 40 Average Difference: -0.008 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 32 Average Difference: -0.183 +/- 0.516 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.105 0.985 RESID 3 (I): HA 4.640 4.640 4.549 0.091 RESID 3 (I): H 8.120 8.120 8.225 -0.105 RESID 4 (N): HA 4.643 4.643 5.282 -0.639 RESID 4 (N): H 8.860 8.860 8.593 0.267 RESID 5 (V): HA 4.101 4.101 4.284 -0.183 RESID 5 (V): H 7.507 7.507 7.676 -0.169 RESID 6 (D): HA 5.086 5.086 4.969 0.117 RESID 6 (D): H 8.417 8.417 8.409 0.008 RESID 7 (C): HA 4.587 4.587 4.801 -0.214 RESID 7 (C): H 8.162 8.162 8.426 -0.264 RESID 8 (K): HA 4.322 4.322 4.293 0.029 RESID 8 (K): H 8.953 8.953 8.730 0.223 RESID 9 (H): HA 5.065 5.065 4.585 0.480 RESID 9 (H): H 8.082 8.082 7.414 0.668 RESID 10 (S): HA 4.778 4.778 4.197 0.581 RESID 10 (S): H 9.928 9.928 8.650 1.278 RESID 12 (Q): HA 4.234 4.234 4.417 -0.183 RESID 12 (Q): H 7.440 7.440 7.802 -0.362 RESID 13 (C): HA 4.698 4.698 4.525 0.173 RESID 13 (C): H 8.033 8.033 8.204 -0.171 RESID 14 (L): HA 4.130 4.130 4.045 0.085 RESID 14 (L): H 7.060 7.060 7.646 -0.586 RESID 15 (K): HA 4.199 4.199 4.136 0.063 RESID 15 (K): H 9.022 9.022 8.102 0.920 RESID 16 (P): HA 4.187 4.187 4.395 -0.208 RESID 17 (C): HA 4.402 4.402 4.230 0.172 RESID 17 (C): H 7.937 7.937 8.029 -0.092 RESID 18 (K): HA 4.250 4.250 4.461 -0.211 RESID 18 (K): H 7.812 7.812 8.270 -0.458 RESID 19 (K): HA 4.008 4.008 4.091 -0.083 RESID 19 (K): H 8.481 8.481 7.664 0.817 RESID 20 (A): HA 4.390 4.390 4.218 0.172 RESID 20 (A): H 7.327 7.327 7.739 -0.412 RESID 21 (G): H 7.912 7.912 8.123 -0.211 RESID 22 (M): HA 4.513 4.513 4.936 -0.423 RESID 22 (M): H 8.041 8.041 8.007 0.034 RESID 23 (R): HA 4.420 4.420 4.156 0.264 RESID 23 (R): H 8.476 8.476 7.974 0.502 RESID 24 (F): HA 4.315 4.315 4.824 -0.509 RESID 24 (F): H 8.155 8.155 7.438 0.717 RESID 25 (G): H 8.036 8.036 8.579 -0.543 RESID 26 (K): HA 4.575 4.575 4.654 -0.079 RESID 26 (K): H 8.982 8.982 8.257 0.725 RESID 27 (C): HA 4.768 4.768 4.741 0.027 RESID 27 (C): H 8.743 8.743 8.372 0.371 RESID 28 (I): HA 4.286 4.286 4.485 -0.199 RESID 28 (I): H 8.839 8.839 9.070 -0.231 RESID 29 (N): HA 4.290 4.290 4.514 -0.224 RESID 29 (N): H 9.399 9.399 8.754 0.645 RESID 30 (G): H 8.154 8.154 8.162 -0.008 RESID 31 (K): HA 5.364 5.364 5.384 -0.020 RESID 31 (K): H 7.633 7.633 7.189 0.444 RESID 32 (C): HA 4.915 4.915 5.142 -0.227 RESID 32 (C): H 8.315 8.315 8.635 -0.320 RESID 33 (D): HA 5.091 5.091 4.695 0.396 RESID 33 (D): H 9.453 9.453 8.277 1.176 RESID 34 (C): HA 5.188 5.188 5.295 -0.107 RESID 34 (C): H 8.992 8.992 8.318 0.674 RESID 35 (T): HA 4.881 4.881 4.943 -0.062 RESID 35 (T): H 8.676 8.676 9.081 -0.405 RESID 36 (P): HA 4.312 4.312 4.510 -0.198 N HA C CA CB H RESID 3 (I): ----- 0.091 ----- ----- ----- -0.105 RESID 4 (N): ----- -0.639 ----- ----- ----- 0.267 RESID 5 (V): ----- -0.183 ----- ----- ----- -0.169 RESID 6 (D): ----- 0.117 ----- ----- ----- 0.008 RESID 7 (C): ----- -0.214 ----- ----- ----- -0.264 RESID 8 (K): ----- 0.029 ----- ----- ----- 0.223 RESID 9 (H): ----- 0.480 ----- ----- ----- 0.668 RESID 10 (S): ----- 0.581 ----- ----- ----- 1.278 RESID 12 (Q): ----- -0.183 ----- ----- ----- -0.362 RESID 13 (C): ----- 0.173 ----- ----- ----- -0.171 RESID 14 (L): ----- 0.085 ----- ----- ----- -0.586 RESID 15 (K): ----- 0.063 ----- ----- ----- 0.920 RESID 16 (P): ----- -0.208 ----- ----- ----- ----- RESID 17 (C): ----- 0.172 ----- ----- ----- -0.092 RESID 18 (K): ----- -0.211 ----- ----- ----- -0.458 RESID 19 (K): ----- -0.083 ----- ----- ----- 0.817 RESID 20 (A): ----- 0.172 ----- ----- ----- -0.412 RESID 21 (G): ----- ----- ----- ----- ----- -0.211 RESID 22 (M): ----- -0.423 ----- ----- ----- 0.034 RESID 23 (R): ----- 0.264 ----- ----- ----- 0.502 RESID 24 (F): ----- -0.509 ----- ----- ----- 0.717 RESID 25 (G): ----- ----- ----- ----- ----- -0.543 RESID 26 (K): ----- -0.079 ----- ----- ----- 0.725 RESID 27 (C): ----- 0.027 ----- ----- ----- 0.371 RESID 28 (I): ----- -0.199 ----- ----- ----- -0.231 RESID 29 (N): ----- -0.224 ----- ----- ----- 0.645 RESID 30 (G): ----- ----- ----- ----- ----- -0.008 RESID 31 (K): ----- -0.020 ----- ----- ----- 0.444 RESID 32 (C): ----- -0.227 ----- ----- ----- -0.320 RESID 33 (D): ----- 0.396 ----- ----- ----- 1.176 RESID 34 (C): ----- -0.107 ----- ----- ----- 0.674 RESID 35 (T): ----- -0.062 ----- ----- ----- -0.405 RESID 36 (P): ----- -0.198 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 40 Average Difference: 0.017 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 32 Average Difference: -0.191 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.176 0.914 RESID 3 (I): HA 4.640 4.640 4.438 0.202 RESID 3 (I): H 8.120 8.120 8.268 -0.148 RESID 4 (N): HA 4.643 4.643 5.007 -0.364 RESID 4 (N): H 8.860 8.860 8.381 0.479 RESID 5 (V): HA 4.101 4.101 4.320 -0.219 RESID 5 (V): H 7.507 7.507 7.912 -0.405 RESID 6 (D): HA 5.086 5.086 4.966 0.120 RESID 6 (D): H 8.417 8.417 8.255 0.162 RESID 7 (C): HA 4.587 4.587 4.975 -0.388 RESID 7 (C): H 8.162 8.162 8.719 -0.557 RESID 8 (K): HA 4.322 4.322 4.225 0.097 RESID 8 (K): H 8.953 8.953 8.852 0.101 RESID 9 (H): HA 5.065 5.065 4.696 0.369 RESID 9 (H): H 8.082 8.082 7.233 0.849 RESID 10 (S): HA 4.778 4.778 4.100 0.678 RESID 10 (S): H 9.928 9.928 8.846 1.082 RESID 12 (Q): HA 4.234 4.234 4.424 -0.190 RESID 12 (Q): H 7.440 7.440 7.569 -0.129 RESID 13 (C): HA 4.698 4.698 4.406 0.292 RESID 13 (C): H 8.033 8.033 8.031 0.002 RESID 14 (L): HA 4.130 4.130 3.920 0.210 RESID 14 (L): H 7.060 7.060 7.530 -0.470 RESID 15 (K): HA 4.199 4.199 4.099 0.100 RESID 15 (K): H 9.022 9.022 8.158 0.865 RESID 16 (P): HA 4.187 4.187 4.341 -0.154 RESID 17 (C): HA 4.402 4.402 4.305 0.097 RESID 17 (C): H 7.937 7.937 7.781 0.156 RESID 18 (K): HA 4.250 4.250 4.236 0.014 RESID 18 (K): H 7.812 7.812 8.359 -0.547 RESID 19 (K): HA 4.008 4.008 4.070 -0.062 RESID 19 (K): H 8.481 8.481 7.468 1.013 RESID 20 (A): HA 4.390 4.390 4.180 0.210 RESID 20 (A): H 7.327 7.327 7.525 -0.198 RESID 21 (G): H 7.912 7.912 8.152 -0.240 RESID 22 (M): HA 4.513 4.513 4.911 -0.398 RESID 22 (M): H 8.041 8.041 7.972 0.069 RESID 23 (R): HA 4.420 4.420 4.336 0.084 RESID 23 (R): H 8.476 8.476 7.989 0.487 RESID 24 (F): HA 4.315 4.315 4.847 -0.532 RESID 24 (F): H 8.155 8.155 7.332 0.823 RESID 25 (G): H 8.036 8.036 8.508 -0.472 RESID 26 (K): HA 4.575 4.575 4.675 -0.100 RESID 26 (K): H 8.982 8.982 8.483 0.499 RESID 27 (C): HA 4.768 4.768 4.724 0.044 RESID 27 (C): H 8.743 8.743 8.450 0.293 RESID 28 (I): HA 4.286 4.286 4.433 -0.147 RESID 28 (I): H 8.839 8.839 8.597 0.242 RESID 29 (N): HA 4.290 4.290 4.493 -0.203 RESID 29 (N): H 9.399 9.399 8.636 0.763 RESID 30 (G): H 8.154 8.154 8.343 -0.189 RESID 31 (K): HA 5.364 5.364 5.160 0.204 RESID 31 (K): H 7.633 7.633 7.114 0.519 RESID 32 (C): HA 4.915 4.915 5.152 -0.237 RESID 32 (C): H 8.315 8.315 8.516 -0.201 RESID 33 (D): HA 5.091 5.091 4.658 0.433 RESID 33 (D): H 9.453 9.453 8.194 1.259 RESID 34 (C): HA 5.188 5.188 5.220 -0.032 RESID 34 (C): H 8.992 8.992 8.277 0.715 RESID 35 (T): HA 4.881 4.881 4.882 -0.001 RESID 35 (T): H 8.676 8.676 8.976 -0.300 RESID 36 (P): HA 4.312 4.312 4.733 -0.421 N HA C CA CB H RESID 3 (I): ----- 0.202 ----- ----- ----- -0.148 RESID 4 (N): ----- -0.364 ----- ----- ----- 0.479 RESID 5 (V): ----- -0.219 ----- ----- ----- -0.405 RESID 6 (D): ----- 0.120 ----- ----- ----- 0.162 RESID 7 (C): ----- -0.388 ----- ----- ----- -0.557 RESID 8 (K): ----- 0.097 ----- ----- ----- 0.101 RESID 9 (H): ----- 0.369 ----- ----- ----- 0.849 RESID 10 (S): ----- 0.678 ----- ----- ----- 1.082 RESID 12 (Q): ----- -0.190 ----- ----- ----- -0.129 RESID 13 (C): ----- 0.292 ----- ----- ----- 0.002 RESID 14 (L): ----- 0.210 ----- ----- ----- -0.470 RESID 15 (K): ----- 0.100 ----- ----- ----- 0.865 RESID 16 (P): ----- -0.154 ----- ----- ----- ----- RESID 17 (C): ----- 0.097 ----- ----- ----- 0.156 RESID 18 (K): ----- 0.014 ----- ----- ----- -0.547 RESID 19 (K): ----- -0.062 ----- ----- ----- 1.013 RESID 20 (A): ----- 0.210 ----- ----- ----- -0.198 RESID 21 (G): ----- ----- ----- ----- ----- -0.240 RESID 22 (M): ----- -0.398 ----- ----- ----- 0.069 RESID 23 (R): ----- 0.084 ----- ----- ----- 0.487 RESID 24 (F): ----- -0.532 ----- ----- ----- 0.823 RESID 25 (G): ----- ----- ----- ----- ----- -0.472 RESID 26 (K): ----- -0.100 ----- ----- ----- 0.499 RESID 27 (C): ----- 0.044 ----- ----- ----- 0.293 RESID 28 (I): ----- -0.147 ----- ----- ----- 0.242 RESID 29 (N): ----- -0.203 ----- ----- ----- 0.763 RESID 30 (G): ----- ----- ----- ----- ----- -0.189 RESID 31 (K): ----- 0.204 ----- ----- ----- 0.519 RESID 32 (C): ----- -0.237 ----- ----- ----- -0.201 RESID 33 (D): ----- 0.433 ----- ----- ----- 1.259 RESID 34 (C): ----- -0.032 ----- ----- ----- 0.715 RESID 35 (T): ----- -0.001 ----- ----- ----- -0.300 RESID 36 (P): ----- -0.421 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 40 Average Difference: -0.002 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 32 Average Difference: -0.232 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.140 0.950 RESID 3 (I): HA 4.640 4.640 4.564 0.076 RESID 3 (I): H 8.120 8.120 8.760 -0.640 RESID 4 (N): HA 4.643 4.643 4.924 -0.281 RESID 4 (N): H 8.860 8.860 8.435 0.425 RESID 5 (V): HA 4.101 4.101 4.328 -0.227 RESID 5 (V): H 7.507 7.507 8.000 -0.493 RESID 6 (D): HA 5.086 5.086 5.034 0.052 RESID 6 (D): H 8.417 8.417 8.342 0.075 RESID 7 (C): HA 4.587 4.587 4.510 0.077 RESID 7 (C): H 8.162 8.162 8.582 -0.420 RESID 8 (K): HA 4.322 4.322 4.172 0.150 RESID 8 (K): H 8.953 8.953 8.760 0.193 RESID 9 (H): HA 5.065 5.065 4.642 0.423 RESID 9 (H): H 8.082 8.082 7.270 0.812 RESID 10 (S): HA 4.778 4.778 4.323 0.455 RESID 10 (S): H 9.928 9.928 8.830 1.098 RESID 12 (Q): HA 4.234 4.234 4.527 -0.293 RESID 12 (Q): H 7.440 7.440 7.791 -0.351 RESID 13 (C): HA 4.698 4.698 4.429 0.269 RESID 13 (C): H 8.033 8.033 8.466 -0.433 RESID 14 (L): HA 4.130 4.130 3.938 0.192 RESID 14 (L): H 7.060 7.060 7.617 -0.557 RESID 15 (K): HA 4.199 4.199 4.086 0.113 RESID 15 (K): H 9.022 9.022 8.291 0.731 RESID 16 (P): HA 4.187 4.187 4.379 -0.192 RESID 17 (C): HA 4.402 4.402 4.186 0.216 RESID 17 (C): H 7.937 7.937 8.145 -0.208 RESID 18 (K): HA 4.250 4.250 4.199 0.051 RESID 18 (K): H 7.812 7.812 8.236 -0.424 RESID 19 (K): HA 4.008 4.008 4.112 -0.104 RESID 19 (K): H 8.481 8.481 7.378 1.103 RESID 20 (A): HA 4.390 4.390 4.201 0.189 RESID 20 (A): H 7.327 7.327 7.867 -0.540 RESID 21 (G): H 7.912 7.912 8.129 -0.217 RESID 22 (M): HA 4.513 4.513 4.970 -0.457 RESID 22 (M): H 8.041 8.041 8.280 -0.239 RESID 23 (R): HA 4.420 4.420 4.195 0.225 RESID 23 (R): H 8.476 8.476 8.081 0.395 RESID 24 (F): HA 4.315 4.315 4.849 -0.534 RESID 24 (F): H 8.155 8.155 7.112 1.043 RESID 25 (G): H 8.036 8.036 8.457 -0.421 RESID 26 (K): HA 4.575 4.575 4.762 -0.187 RESID 26 (K): H 8.982 8.982 7.817 1.165 RESID 27 (C): HA 4.768 4.768 4.942 -0.174 RESID 27 (C): H 8.743 8.743 8.620 0.123 RESID 28 (I): HA 4.286 4.286 4.579 -0.293 RESID 28 (I): H 8.839 8.839 9.229 -0.390 RESID 29 (N): HA 4.290 4.290 4.454 -0.164 RESID 29 (N): H 9.399 9.399 8.838 0.561 RESID 30 (G): H 8.154 8.154 8.816 -0.662 RESID 31 (K): HA 5.364 5.364 5.000 0.364 RESID 31 (K): H 7.633 7.633 7.598 0.035 RESID 32 (C): HA 4.915 4.915 5.407 -0.492 RESID 32 (C): H 8.315 8.315 8.599 -0.284 RESID 33 (D): HA 5.091 5.091 4.696 0.395 RESID 33 (D): H 9.453 9.453 8.164 1.289 RESID 34 (C): HA 5.188 5.188 5.345 -0.157 RESID 34 (C): H 8.992 8.992 8.734 0.258 RESID 35 (T): HA 4.881 4.881 4.949 -0.068 RESID 35 (T): H 8.676 8.676 8.841 -0.165 RESID 36 (P): HA 4.312 4.312 4.591 -0.279 N HA C CA CB H RESID 3 (I): ----- 0.076 ----- ----- ----- -0.640 RESID 4 (N): ----- -0.281 ----- ----- ----- 0.425 RESID 5 (V): ----- -0.227 ----- ----- ----- -0.493 RESID 6 (D): ----- 0.052 ----- ----- ----- 0.075 RESID 7 (C): ----- 0.077 ----- ----- ----- -0.420 RESID 8 (K): ----- 0.150 ----- ----- ----- 0.193 RESID 9 (H): ----- 0.423 ----- ----- ----- 0.812 RESID 10 (S): ----- 0.455 ----- ----- ----- 1.098 RESID 12 (Q): ----- -0.293 ----- ----- ----- -0.351 RESID 13 (C): ----- 0.269 ----- ----- ----- -0.433 RESID 14 (L): ----- 0.192 ----- ----- ----- -0.557 RESID 15 (K): ----- 0.113 ----- ----- ----- 0.731 RESID 16 (P): ----- -0.192 ----- ----- ----- ----- RESID 17 (C): ----- 0.216 ----- ----- ----- -0.208 RESID 18 (K): ----- 0.051 ----- ----- ----- -0.424 RESID 19 (K): ----- -0.104 ----- ----- ----- 1.103 RESID 20 (A): ----- 0.189 ----- ----- ----- -0.540 RESID 21 (G): ----- ----- ----- ----- ----- -0.217 RESID 22 (M): ----- -0.457 ----- ----- ----- -0.239 RESID 23 (R): ----- 0.225 ----- ----- ----- 0.395 RESID 24 (F): ----- -0.534 ----- ----- ----- 1.043 RESID 25 (G): ----- ----- ----- ----- ----- -0.421 RESID 26 (K): ----- -0.187 ----- ----- ----- 1.165 RESID 27 (C): ----- -0.174 ----- ----- ----- 0.123 RESID 28 (I): ----- -0.293 ----- ----- ----- -0.390 RESID 29 (N): ----- -0.164 ----- ----- ----- 0.561 RESID 30 (G): ----- ----- ----- ----- ----- -0.662 RESID 31 (K): ----- 0.364 ----- ----- ----- 0.035 RESID 32 (C): ----- -0.492 ----- ----- ----- -0.284 RESID 33 (D): ----- 0.395 ----- ----- ----- 1.289 RESID 34 (C): ----- -0.157 ----- ----- ----- 0.258 RESID 35 (T): ----- -0.068 ----- ----- ----- -0.165 RESID 36 (P): ----- -0.279 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 40 Average Difference: 0.003 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 32 Average Difference: -0.119 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.129 0.961 RESID 3 (I): HA 4.640 4.640 4.619 0.021 RESID 3 (I): H 8.120 8.120 8.507 -0.387 RESID 4 (N): HA 4.643 4.643 5.173 -0.530 RESID 4 (N): H 8.860 8.860 8.561 0.299 RESID 5 (V): HA 4.101 4.101 4.363 -0.262 RESID 5 (V): H 7.507 7.507 8.160 -0.653 RESID 6 (D): HA 5.086 5.086 4.845 0.241 RESID 6 (D): H 8.417 8.417 8.262 0.155 RESID 7 (C): HA 4.587 4.587 4.810 -0.223 RESID 7 (C): H 8.162 8.162 8.692 -0.530 RESID 8 (K): HA 4.322 4.322 4.099 0.223 RESID 8 (K): H 8.953 8.953 8.704 0.249 RESID 9 (H): HA 5.065 5.065 4.626 0.439 RESID 9 (H): H 8.082 8.082 7.199 0.883 RESID 10 (S): HA 4.778 4.778 4.207 0.571 RESID 10 (S): H 9.928 9.928 8.722 1.206 RESID 12 (Q): HA 4.234 4.234 4.483 -0.249 RESID 12 (Q): H 7.440 7.440 7.687 -0.247 RESID 13 (C): HA 4.698 4.698 4.521 0.177 RESID 13 (C): H 8.033 8.033 7.914 0.119 RESID 14 (L): HA 4.130 4.130 3.919 0.211 RESID 14 (L): H 7.060 7.060 7.487 -0.427 RESID 15 (K): HA 4.199 4.199 4.116 0.083 RESID 15 (K): H 9.022 9.022 8.362 0.660 RESID 16 (P): HA 4.187 4.187 4.343 -0.156 RESID 17 (C): HA 4.402 4.402 4.184 0.218 RESID 17 (C): H 7.937 7.937 8.159 -0.222 RESID 18 (K): HA 4.250 4.250 4.202 0.048 RESID 18 (K): H 7.812 7.812 8.238 -0.426 RESID 19 (K): HA 4.008 4.008 4.070 -0.062 RESID 19 (K): H 8.481 8.481 7.893 0.588 RESID 20 (A): HA 4.390 4.390 4.328 0.062 RESID 20 (A): H 7.327 7.327 7.674 -0.347 RESID 21 (G): H 7.912 7.912 8.047 -0.135 RESID 22 (M): HA 4.513 4.513 4.789 -0.276 RESID 22 (M): H 8.041 8.041 7.831 0.210 RESID 23 (R): HA 4.420 4.420 4.199 0.221 RESID 23 (R): H 8.476 8.476 7.886 0.590 RESID 24 (F): HA 4.315 4.315 4.887 -0.572 RESID 24 (F): H 8.155 8.155 7.234 0.921 RESID 25 (G): H 8.036 8.036 8.532 -0.496 RESID 26 (K): HA 4.575 4.575 4.667 -0.092 RESID 26 (K): H 8.982 8.982 8.194 0.788 RESID 27 (C): HA 4.768 4.768 4.750 0.018 RESID 27 (C): H 8.743 8.743 8.522 0.221 RESID 28 (I): HA 4.286 4.286 4.599 -0.313 RESID 28 (I): H 8.839 8.839 9.069 -0.230 RESID 29 (N): HA 4.290 4.290 4.405 -0.115 RESID 29 (N): H 9.399 9.399 8.773 0.626 RESID 30 (G): H 8.154 8.154 9.154 -1.000 RESID 31 (K): HA 5.364 5.364 5.088 0.276 RESID 31 (K): H 7.633 7.633 7.535 0.098 RESID 32 (C): HA 4.915 4.915 5.238 -0.323 RESID 32 (C): H 8.315 8.315 8.522 -0.207 RESID 33 (D): HA 5.091 5.091 4.746 0.345 RESID 33 (D): H 9.453 9.453 8.218 1.235 RESID 34 (C): HA 5.188 5.188 5.259 -0.071 RESID 34 (C): H 8.992 8.992 8.528 0.464 RESID 35 (T): HA 4.881 4.881 4.878 0.003 RESID 35 (T): H 8.676 8.676 8.892 -0.216 RESID 36 (P): HA 4.312 4.312 4.560 -0.248 N HA C CA CB H RESID 3 (I): ----- 0.021 ----- ----- ----- -0.387 RESID 4 (N): ----- -0.530 ----- ----- ----- 0.299 RESID 5 (V): ----- -0.262 ----- ----- ----- -0.653 RESID 6 (D): ----- 0.241 ----- ----- ----- 0.155 RESID 7 (C): ----- -0.223 ----- ----- ----- -0.530 RESID 8 (K): ----- 0.223 ----- ----- ----- 0.249 RESID 9 (H): ----- 0.439 ----- ----- ----- 0.883 RESID 10 (S): ----- 0.571 ----- ----- ----- 1.206 RESID 12 (Q): ----- -0.249 ----- ----- ----- -0.247 RESID 13 (C): ----- 0.177 ----- ----- ----- 0.119 RESID 14 (L): ----- 0.211 ----- ----- ----- -0.427 RESID 15 (K): ----- 0.083 ----- ----- ----- 0.660 RESID 16 (P): ----- -0.156 ----- ----- ----- ----- RESID 17 (C): ----- 0.218 ----- ----- ----- -0.222 RESID 18 (K): ----- 0.048 ----- ----- ----- -0.426 RESID 19 (K): ----- -0.062 ----- ----- ----- 0.588 RESID 20 (A): ----- 0.062 ----- ----- ----- -0.347 RESID 21 (G): ----- ----- ----- ----- ----- -0.135 RESID 22 (M): ----- -0.276 ----- ----- ----- 0.210 RESID 23 (R): ----- 0.221 ----- ----- ----- 0.590 RESID 24 (F): ----- -0.572 ----- ----- ----- 0.921 RESID 25 (G): ----- ----- ----- ----- ----- -0.496 RESID 26 (K): ----- -0.092 ----- ----- ----- 0.788 RESID 27 (C): ----- 0.018 ----- ----- ----- 0.221 RESID 28 (I): ----- -0.313 ----- ----- ----- -0.230 RESID 29 (N): ----- -0.115 ----- ----- ----- 0.626 RESID 30 (G): ----- ----- ----- ----- ----- -1.000 RESID 31 (K): ----- 0.276 ----- ----- ----- 0.098 RESID 32 (C): ----- -0.323 ----- ----- ----- -0.207 RESID 33 (D): ----- 0.345 ----- ----- ----- 1.235 RESID 34 (C): ----- -0.071 ----- ----- ----- 0.464 RESID 35 (T): ----- 0.003 ----- ----- ----- -0.216 RESID 36 (P): ----- -0.248 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 40 Average Difference: -0.005 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 32 Average Difference: -0.148 +/- 0.577 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.151 0.939 RESID 3 (I): HA 4.640 4.640 4.513 0.127 RESID 3 (I): H 8.120 8.120 8.014 0.106 RESID 4 (N): HA 4.643 4.643 5.321 -0.678 RESID 4 (N): H 8.860 8.860 8.557 0.303 RESID 5 (V): HA 4.101 4.101 4.356 -0.255 RESID 5 (V): H 7.507 7.507 7.935 -0.428 RESID 6 (D): HA 5.086 5.086 4.987 0.099 RESID 6 (D): H 8.417 8.417 8.268 0.149 RESID 7 (C): HA 4.587 4.587 4.600 -0.013 RESID 7 (C): H 8.162 8.162 8.786 -0.624 RESID 8 (K): HA 4.322 4.322 4.144 0.178 RESID 8 (K): H 8.953 8.953 9.007 -0.054 RESID 9 (H): HA 5.065 5.065 4.614 0.451 RESID 9 (H): H 8.082 8.082 7.141 0.941 RESID 10 (S): HA 4.778 4.778 4.273 0.505 RESID 10 (S): H 9.928 9.928 8.646 1.282 RESID 12 (Q): HA 4.234 4.234 4.469 -0.235 RESID 12 (Q): H 7.440 7.440 7.747 -0.307 RESID 13 (C): HA 4.698 4.698 4.573 0.125 RESID 13 (C): H 8.033 8.033 8.010 0.023 RESID 14 (L): HA 4.130 4.130 3.926 0.204 RESID 14 (L): H 7.060 7.060 7.385 -0.325 RESID 15 (K): HA 4.199 4.199 4.114 0.085 RESID 15 (K): H 9.022 9.022 8.345 0.677 RESID 16 (P): HA 4.187 4.187 4.333 -0.146 RESID 17 (C): HA 4.402 4.402 4.337 0.065 RESID 17 (C): H 7.937 7.937 7.777 0.160 RESID 18 (K): HA 4.250 4.250 4.391 -0.141 RESID 18 (K): H 7.812 7.812 8.266 -0.454 RESID 19 (K): HA 4.008 4.008 4.114 -0.106 RESID 19 (K): H 8.481 8.481 7.998 0.483 RESID 20 (A): HA 4.390 4.390 4.222 0.168 RESID 20 (A): H 7.327 7.327 7.578 -0.251 RESID 21 (G): H 7.912 7.912 8.044 -0.132 RESID 22 (M): HA 4.513 4.513 4.943 -0.430 RESID 22 (M): H 8.041 8.041 8.162 -0.121 RESID 23 (R): HA 4.420 4.420 4.165 0.255 RESID 23 (R): H 8.476 8.476 8.424 0.052 RESID 24 (F): HA 4.315 4.315 4.716 -0.401 RESID 24 (F): H 8.155 8.155 7.249 0.906 RESID 25 (G): H 8.036 8.036 8.399 -0.363 RESID 26 (K): HA 4.575 4.575 4.717 -0.142 RESID 26 (K): H 8.982 8.982 8.164 0.818 RESID 27 (C): HA 4.768 4.768 4.787 -0.018 RESID 27 (C): H 8.743 8.743 8.606 0.137 RESID 28 (I): HA 4.286 4.286 4.450 -0.164 RESID 28 (I): H 8.839 8.839 8.702 0.137 RESID 29 (N): HA 4.290 4.290 4.539 -0.249 RESID 29 (N): H 9.399 9.399 8.686 0.713 RESID 30 (G): H 8.154 8.154 8.138 0.016 RESID 31 (K): HA 5.364 5.364 5.366 -0.002 RESID 31 (K): H 7.633 7.633 7.137 0.496 RESID 32 (C): HA 4.915 4.915 5.105 -0.190 RESID 32 (C): H 8.315 8.315 8.498 -0.183 RESID 33 (D): HA 5.091 5.091 4.619 0.472 RESID 33 (D): H 9.453 9.453 8.126 1.327 RESID 34 (C): HA 5.188 5.188 4.928 0.260 RESID 34 (C): H 8.992 8.992 8.005 0.987 RESID 35 (T): HA 4.881 4.881 4.764 0.117 RESID 35 (T): H 8.676 8.676 8.554 0.122 RESID 36 (P): HA 4.312 4.312 4.631 -0.319 N HA C CA CB H RESID 3 (I): ----- 0.127 ----- ----- ----- 0.106 RESID 4 (N): ----- -0.678 ----- ----- ----- 0.303 RESID 5 (V): ----- -0.255 ----- ----- ----- -0.428 RESID 6 (D): ----- 0.099 ----- ----- ----- 0.149 RESID 7 (C): ----- -0.013 ----- ----- ----- -0.624 RESID 8 (K): ----- 0.178 ----- ----- ----- -0.054 RESID 9 (H): ----- 0.451 ----- ----- ----- 0.941 RESID 10 (S): ----- 0.505 ----- ----- ----- 1.282 RESID 12 (Q): ----- -0.235 ----- ----- ----- -0.307 RESID 13 (C): ----- 0.125 ----- ----- ----- 0.023 RESID 14 (L): ----- 0.204 ----- ----- ----- -0.325 RESID 15 (K): ----- 0.085 ----- ----- ----- 0.677 RESID 16 (P): ----- -0.146 ----- ----- ----- ----- RESID 17 (C): ----- 0.065 ----- ----- ----- 0.160 RESID 18 (K): ----- -0.141 ----- ----- ----- -0.454 RESID 19 (K): ----- -0.106 ----- ----- ----- 0.483 RESID 20 (A): ----- 0.168 ----- ----- ----- -0.251 RESID 21 (G): ----- ----- ----- ----- ----- -0.132 RESID 22 (M): ----- -0.430 ----- ----- ----- -0.121 RESID 23 (R): ----- 0.255 ----- ----- ----- 0.052 RESID 24 (F): ----- -0.401 ----- ----- ----- 0.906 RESID 25 (G): ----- ----- ----- ----- ----- -0.363 RESID 26 (K): ----- -0.142 ----- ----- ----- 0.818 RESID 27 (C): ----- -0.018 ----- ----- ----- 0.137 RESID 28 (I): ----- -0.164 ----- ----- ----- 0.137 RESID 29 (N): ----- -0.249 ----- ----- ----- 0.713 RESID 30 (G): ----- ----- ----- ----- ----- 0.016 RESID 31 (K): ----- -0.002 ----- ----- ----- 0.496 RESID 32 (C): ----- -0.190 ----- ----- ----- -0.183 RESID 33 (D): ----- 0.472 ----- ----- ----- 1.327 RESID 34 (C): ----- 0.260 ----- ----- ----- 0.987 RESID 35 (T): ----- 0.117 ----- ----- ----- 0.122 RESID 36 (P): ----- -0.319 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 40 Average Difference: -0.015 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 32 Average Difference: -0.235 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.082 1.008 RESID 3 (I): HA 4.640 4.640 4.558 0.082 RESID 3 (I): H 8.120 8.120 8.536 -0.416 RESID 4 (N): HA 4.643 4.643 4.975 -0.332 RESID 4 (N): H 8.860 8.860 8.593 0.267 RESID 5 (V): HA 4.101 4.101 4.327 -0.226 RESID 5 (V): H 7.507 7.507 7.970 -0.463 RESID 6 (D): HA 5.086 5.086 4.967 0.119 RESID 6 (D): H 8.417 8.417 8.357 0.060 RESID 7 (C): HA 4.587 4.587 4.655 -0.068 RESID 7 (C): H 8.162 8.162 8.730 -0.568 RESID 8 (K): HA 4.322 4.322 4.104 0.218 RESID 8 (K): H 8.953 8.953 8.877 0.076 RESID 9 (H): HA 5.065 5.065 4.649 0.416 RESID 9 (H): H 8.082 8.082 7.190 0.892 RESID 10 (S): HA 4.778 4.778 4.336 0.442 RESID 10 (S): H 9.928 9.928 8.683 1.245 RESID 12 (Q): HA 4.234 4.234 4.439 -0.205 RESID 12 (Q): H 7.440 7.440 7.631 -0.191 RESID 13 (C): HA 4.698 4.698 4.638 0.060 RESID 13 (C): H 8.033 8.033 8.094 -0.061 RESID 14 (L): HA 4.130 4.130 4.279 -0.149 RESID 14 (L): H 7.060 7.060 7.901 -0.841 RESID 15 (K): HA 4.199 4.199 4.157 0.042 RESID 15 (K): H 9.022 9.022 7.581 1.441 RESID 16 (P): HA 4.187 4.187 4.399 -0.212 RESID 17 (C): HA 4.402 4.402 4.278 0.124 RESID 17 (C): H 7.937 7.937 7.879 0.058 RESID 18 (K): HA 4.250 4.250 4.286 -0.036 RESID 18 (K): H 7.812 7.812 7.921 -0.109 RESID 19 (K): HA 4.008 4.008 4.134 -0.126 RESID 19 (K): H 8.481 8.481 7.389 1.092 RESID 20 (A): HA 4.390 4.390 4.215 0.175 RESID 20 (A): H 7.327 7.327 7.684 -0.357 RESID 21 (G): H 7.912 7.912 7.877 0.035 RESID 22 (M): HA 4.513 4.513 4.851 -0.338 RESID 22 (M): H 8.041 8.041 7.751 0.290 RESID 23 (R): HA 4.420 4.420 4.242 0.178 RESID 23 (R): H 8.476 8.476 8.159 0.317 RESID 24 (F): HA 4.315 4.315 4.941 -0.626 RESID 24 (F): H 8.155 8.155 7.509 0.646 RESID 25 (G): H 8.036 8.036 8.533 -0.496 RESID 26 (K): HA 4.575 4.575 4.712 -0.137 RESID 26 (K): H 8.982 8.982 8.866 0.116 RESID 27 (C): HA 4.768 4.768 4.989 -0.221 RESID 27 (C): H 8.743 8.743 8.470 0.273 RESID 28 (I): HA 4.286 4.286 4.576 -0.290 RESID 28 (I): H 8.839 8.839 9.030 -0.191 RESID 29 (N): HA 4.290 4.290 4.434 -0.144 RESID 29 (N): H 9.399 9.399 8.795 0.604 RESID 30 (G): H 8.154 8.154 8.883 -0.729 RESID 31 (K): HA 5.364 5.364 4.780 0.584 RESID 31 (K): H 7.633 7.633 7.463 0.170 RESID 32 (C): HA 4.915 4.915 5.423 -0.508 RESID 32 (C): H 8.315 8.315 8.528 -0.213 RESID 33 (D): HA 5.091 5.091 4.748 0.343 RESID 33 (D): H 9.453 9.453 8.266 1.187 RESID 34 (C): HA 5.188 5.188 5.419 -0.231 RESID 34 (C): H 8.992 8.992 8.576 0.416 RESID 35 (T): HA 4.881 4.881 4.955 -0.074 RESID 35 (T): H 8.676 8.676 8.646 0.030 RESID 36 (P): HA 4.312 4.312 4.628 -0.316 N HA C CA CB H RESID 3 (I): ----- 0.082 ----- ----- ----- -0.416 RESID 4 (N): ----- -0.332 ----- ----- ----- 0.267 RESID 5 (V): ----- -0.226 ----- ----- ----- -0.463 RESID 6 (D): ----- 0.119 ----- ----- ----- 0.060 RESID 7 (C): ----- -0.068 ----- ----- ----- -0.568 RESID 8 (K): ----- 0.218 ----- ----- ----- 0.076 RESID 9 (H): ----- 0.416 ----- ----- ----- 0.892 RESID 10 (S): ----- 0.442 ----- ----- ----- 1.245 RESID 12 (Q): ----- -0.205 ----- ----- ----- -0.191 RESID 13 (C): ----- 0.060 ----- ----- ----- -0.061 RESID 14 (L): ----- -0.149 ----- ----- ----- -0.841 RESID 15 (K): ----- 0.042 ----- ----- ----- 1.441 RESID 16 (P): ----- -0.212 ----- ----- ----- ----- RESID 17 (C): ----- 0.124 ----- ----- ----- 0.058 RESID 18 (K): ----- -0.036 ----- ----- ----- -0.109 RESID 19 (K): ----- -0.126 ----- ----- ----- 1.092 RESID 20 (A): ----- 0.175 ----- ----- ----- -0.357 RESID 21 (G): ----- ----- ----- ----- ----- 0.035 RESID 22 (M): ----- -0.338 ----- ----- ----- 0.290 RESID 23 (R): ----- 0.178 ----- ----- ----- 0.317 RESID 24 (F): ----- -0.626 ----- ----- ----- 0.646 RESID 25 (G): ----- ----- ----- ----- ----- -0.496 RESID 26 (K): ----- -0.137 ----- ----- ----- 0.116 RESID 27 (C): ----- -0.221 ----- ----- ----- 0.273 RESID 28 (I): ----- -0.290 ----- ----- ----- -0.191 RESID 29 (N): ----- -0.144 ----- ----- ----- 0.604 RESID 30 (G): ----- ----- ----- ----- ----- -0.729 RESID 31 (K): ----- 0.584 ----- ----- ----- 0.170 RESID 32 (C): ----- -0.508 ----- ----- ----- -0.213 RESID 33 (D): ----- 0.343 ----- ----- ----- 1.187 RESID 34 (C): ----- -0.231 ----- ----- ----- 0.416 RESID 35 (T): ----- -0.074 ----- ----- ----- 0.030 RESID 36 (P): ----- -0.316 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 40 Average Difference: 0.022 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 32 Average Difference: -0.175 +/- 0.592 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.221 0.869 RESID 3 (I): HA 4.640 4.640 4.622 0.018 RESID 3 (I): H 8.120 8.120 8.307 -0.187 RESID 4 (N): HA 4.643 4.643 4.872 -0.229 RESID 4 (N): H 8.860 8.860 8.658 0.202 RESID 5 (V): HA 4.101 4.101 4.184 -0.083 RESID 5 (V): H 7.507 7.507 7.536 -0.029 RESID 6 (D): HA 5.086 5.086 4.830 0.256 RESID 6 (D): H 8.417 8.417 8.404 0.013 RESID 7 (C): HA 4.587 4.587 4.710 -0.123 RESID 7 (C): H 8.162 8.162 8.480 -0.318 RESID 8 (K): HA 4.322 4.322 4.271 0.051 RESID 8 (K): H 8.953 8.953 9.117 -0.164 RESID 9 (H): HA 5.065 5.065 4.685 0.380 RESID 9 (H): H 8.082 8.082 7.081 1.001 RESID 10 (S): HA 4.778 4.778 4.333 0.445 RESID 10 (S): H 9.928 9.928 8.656 1.272 RESID 12 (Q): HA 4.234 4.234 4.494 -0.260 RESID 12 (Q): H 7.440 7.440 7.563 -0.123 RESID 13 (C): HA 4.698 4.698 4.512 0.186 RESID 13 (C): H 8.033 8.033 8.293 -0.260 RESID 14 (L): HA 4.130 4.130 4.024 0.106 RESID 14 (L): H 7.060 7.060 7.646 -0.586 RESID 15 (K): HA 4.199 4.199 4.117 0.082 RESID 15 (K): H 9.022 9.022 8.477 0.545 RESID 16 (P): HA 4.187 4.187 4.377 -0.190 RESID 17 (C): HA 4.402 4.402 4.279 0.123 RESID 17 (C): H 7.937 7.937 8.320 -0.384 RESID 18 (K): HA 4.250 4.250 4.243 0.007 RESID 18 (K): H 7.812 7.812 8.179 -0.367 RESID 19 (K): HA 4.008 4.008 4.106 -0.098 RESID 19 (K): H 8.481 8.481 7.657 0.824 RESID 20 (A): HA 4.390 4.390 4.239 0.151 RESID 20 (A): H 7.327 7.327 7.670 -0.343 RESID 21 (G): H 7.912 7.912 8.266 -0.354 RESID 22 (M): HA 4.513 4.513 4.942 -0.429 RESID 22 (M): H 8.041 8.041 8.331 -0.290 RESID 23 (R): HA 4.420 4.420 4.108 0.312 RESID 23 (R): H 8.476 8.476 8.558 -0.082 RESID 24 (F): HA 4.315 4.315 4.831 -0.516 RESID 24 (F): H 8.155 8.155 7.290 0.865 RESID 25 (G): H 8.036 8.036 8.404 -0.368 RESID 26 (K): HA 4.575 4.575 4.743 -0.168 RESID 26 (K): H 8.982 8.982 8.363 0.619 RESID 27 (C): HA 4.768 4.768 4.695 0.073 RESID 27 (C): H 8.743 8.743 8.532 0.211 RESID 28 (I): HA 4.286 4.286 4.494 -0.208 RESID 28 (I): H 8.839 8.839 9.212 -0.373 RESID 29 (N): HA 4.290 4.290 4.494 -0.204 RESID 29 (N): H 9.399 9.399 8.741 0.658 RESID 30 (G): H 8.154 8.154 8.181 -0.027 RESID 31 (K): HA 5.364 5.364 5.076 0.288 RESID 31 (K): H 7.633 7.633 7.143 0.490 RESID 32 (C): HA 4.915 4.915 5.158 -0.243 RESID 32 (C): H 8.315 8.315 8.597 -0.282 RESID 33 (D): HA 5.091 5.091 4.781 0.310 RESID 33 (D): H 9.453 9.453 8.209 1.244 RESID 34 (C): HA 5.188 5.188 4.878 0.310 RESID 34 (C): H 8.992 8.992 8.325 0.667 RESID 35 (T): HA 4.881 4.881 4.730 0.151 RESID 35 (T): H 8.676 8.676 8.626 0.050 RESID 36 (P): HA 4.312 4.312 4.593 -0.281 N HA C CA CB H RESID 3 (I): ----- 0.018 ----- ----- ----- -0.187 RESID 4 (N): ----- -0.229 ----- ----- ----- 0.202 RESID 5 (V): ----- -0.083 ----- ----- ----- -0.029 RESID 6 (D): ----- 0.256 ----- ----- ----- 0.013 RESID 7 (C): ----- -0.123 ----- ----- ----- -0.318 RESID 8 (K): ----- 0.051 ----- ----- ----- -0.164 RESID 9 (H): ----- 0.380 ----- ----- ----- 1.001 RESID 10 (S): ----- 0.445 ----- ----- ----- 1.272 RESID 12 (Q): ----- -0.260 ----- ----- ----- -0.123 RESID 13 (C): ----- 0.186 ----- ----- ----- -0.260 RESID 14 (L): ----- 0.106 ----- ----- ----- -0.586 RESID 15 (K): ----- 0.082 ----- ----- ----- 0.545 RESID 16 (P): ----- -0.190 ----- ----- ----- ----- RESID 17 (C): ----- 0.123 ----- ----- ----- -0.384 RESID 18 (K): ----- 0.007 ----- ----- ----- -0.367 RESID 19 (K): ----- -0.098 ----- ----- ----- 0.824 RESID 20 (A): ----- 0.151 ----- ----- ----- -0.343 RESID 21 (G): ----- ----- ----- ----- ----- -0.354 RESID 22 (M): ----- -0.429 ----- ----- ----- -0.290 RESID 23 (R): ----- 0.312 ----- ----- ----- -0.082 RESID 24 (F): ----- -0.516 ----- ----- ----- 0.865 RESID 25 (G): ----- ----- ----- ----- ----- -0.368 RESID 26 (K): ----- -0.168 ----- ----- ----- 0.619 RESID 27 (C): ----- 0.073 ----- ----- ----- 0.211 RESID 28 (I): ----- -0.208 ----- ----- ----- -0.373 RESID 29 (N): ----- -0.204 ----- ----- ----- 0.658 RESID 30 (G): ----- ----- ----- ----- ----- -0.027 RESID 31 (K): ----- 0.288 ----- ----- ----- 0.490 RESID 32 (C): ----- -0.243 ----- ----- ----- -0.282 RESID 33 (D): ----- 0.310 ----- ----- ----- 1.244 RESID 34 (C): ----- 0.310 ----- ----- ----- 0.667 RESID 35 (T): ----- 0.151 ----- ----- ----- 0.050 RESID 36 (P): ----- -0.281 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 40 Average Difference: -0.028 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 32 Average Difference: -0.156 +/- 0.539 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.104 0.986 RESID 3 (I): HA 4.640 4.640 4.483 0.157 RESID 3 (I): H 8.120 8.120 7.643 0.477 RESID 4 (N): HA 4.643 4.643 4.775 -0.132 RESID 4 (N): H 8.860 8.860 8.404 0.456 RESID 5 (V): HA 4.101 4.101 4.253 -0.152 RESID 5 (V): H 7.507 7.507 8.013 -0.506 RESID 6 (D): HA 5.086 5.086 4.964 0.122 RESID 6 (D): H 8.417 8.417 8.279 0.138 RESID 7 (C): HA 4.587 4.587 4.495 0.092 RESID 7 (C): H 8.162 8.162 8.580 -0.418 RESID 8 (K): HA 4.322 4.322 4.236 0.086 RESID 8 (K): H 8.953 8.953 8.937 0.016 RESID 9 (H): HA 5.065 5.065 4.634 0.431 RESID 9 (H): H 8.082 8.082 7.206 0.876 RESID 10 (S): HA 4.778 4.778 4.382 0.396 RESID 10 (S): H 9.928 9.928 8.619 1.309 RESID 12 (Q): HA 4.234 4.234 4.419 -0.185 RESID 12 (Q): H 7.440 7.440 7.808 -0.368 RESID 13 (C): HA 4.698 4.698 4.374 0.324 RESID 13 (C): H 8.033 8.033 8.081 -0.048 RESID 14 (L): HA 4.130 4.130 4.013 0.117 RESID 14 (L): H 7.060 7.060 7.875 -0.815 RESID 15 (K): HA 4.199 4.199 4.207 -0.008 RESID 15 (K): H 9.022 9.022 7.752 1.270 RESID 16 (P): HA 4.187 4.187 4.323 -0.136 RESID 17 (C): HA 4.402 4.402 4.234 0.168 RESID 17 (C): H 7.937 7.937 8.493 -0.556 RESID 18 (K): HA 4.250 4.250 4.250 0.000 RESID 18 (K): H 7.812 7.812 8.108 -0.296 RESID 19 (K): HA 4.008 4.008 4.122 -0.114 RESID 19 (K): H 8.481 8.481 7.821 0.660 RESID 20 (A): HA 4.390 4.390 4.274 0.116 RESID 20 (A): H 7.327 7.327 7.617 -0.290 RESID 21 (G): H 7.912 7.912 8.223 -0.311 RESID 22 (M): HA 4.513 4.513 4.953 -0.440 RESID 22 (M): H 8.041 8.041 7.894 0.147 RESID 23 (R): HA 4.420 4.420 4.251 0.169 RESID 23 (R): H 8.476 8.476 7.883 0.593 RESID 24 (F): HA 4.315 4.315 4.842 -0.527 RESID 24 (F): H 8.155 8.155 7.156 0.999 RESID 25 (G): H 8.036 8.036 8.526 -0.490 RESID 26 (K): HA 4.575 4.575 4.680 -0.105 RESID 26 (K): H 8.982 8.982 8.713 0.269 RESID 27 (C): HA 4.768 4.768 4.831 -0.063 RESID 27 (C): H 8.743 8.743 8.571 0.172 RESID 28 (I): HA 4.286 4.286 4.546 -0.260 RESID 28 (I): H 8.839 8.839 9.111 -0.272 RESID 29 (N): HA 4.290 4.290 4.476 -0.186 RESID 29 (N): H 9.399 9.399 8.789 0.610 RESID 30 (G): H 8.154 8.154 8.205 -0.051 RESID 31 (K): HA 5.364 5.364 4.885 0.479 RESID 31 (K): H 7.633 7.633 7.253 0.380 RESID 32 (C): HA 4.915 4.915 5.163 -0.248 RESID 32 (C): H 8.315 8.315 8.996 -0.681 RESID 33 (D): HA 5.091 5.091 4.671 0.420 RESID 33 (D): H 9.453 9.453 8.035 1.418 RESID 34 (C): HA 5.188 5.188 5.420 -0.232 RESID 34 (C): H 8.992 8.992 8.661 0.331 RESID 35 (T): HA 4.881 4.881 4.957 -0.076 RESID 35 (T): H 8.676 8.676 8.696 -0.020 RESID 36 (P): HA 4.312 4.312 4.522 -0.210 N HA C CA CB H RESID 3 (I): ----- 0.157 ----- ----- ----- 0.477 RESID 4 (N): ----- -0.132 ----- ----- ----- 0.456 RESID 5 (V): ----- -0.152 ----- ----- ----- -0.506 RESID 6 (D): ----- 0.122 ----- ----- ----- 0.138 RESID 7 (C): ----- 0.092 ----- ----- ----- -0.418 RESID 8 (K): ----- 0.086 ----- ----- ----- 0.016 RESID 9 (H): ----- 0.431 ----- ----- ----- 0.876 RESID 10 (S): ----- 0.396 ----- ----- ----- 1.309 RESID 12 (Q): ----- -0.185 ----- ----- ----- -0.368 RESID 13 (C): ----- 0.324 ----- ----- ----- -0.048 RESID 14 (L): ----- 0.117 ----- ----- ----- -0.815 RESID 15 (K): ----- -0.008 ----- ----- ----- 1.270 RESID 16 (P): ----- -0.136 ----- ----- ----- ----- RESID 17 (C): ----- 0.168 ----- ----- ----- -0.556 RESID 18 (K): ----- 0.000 ----- ----- ----- -0.296 RESID 19 (K): ----- -0.114 ----- ----- ----- 0.660 RESID 20 (A): ----- 0.116 ----- ----- ----- -0.290 RESID 21 (G): ----- ----- ----- ----- ----- -0.311 RESID 22 (M): ----- -0.440 ----- ----- ----- 0.147 RESID 23 (R): ----- 0.169 ----- ----- ----- 0.593 RESID 24 (F): ----- -0.527 ----- ----- ----- 0.999 RESID 25 (G): ----- ----- ----- ----- ----- -0.490 RESID 26 (K): ----- -0.105 ----- ----- ----- 0.269 RESID 27 (C): ----- -0.063 ----- ----- ----- 0.172 RESID 28 (I): ----- -0.260 ----- ----- ----- -0.272 RESID 29 (N): ----- -0.186 ----- ----- ----- 0.610 RESID 30 (G): ----- ----- ----- ----- ----- -0.051 RESID 31 (K): ----- 0.479 ----- ----- ----- 0.380 RESID 32 (C): ----- -0.248 ----- ----- ----- -0.681 RESID 33 (D): ----- 0.420 ----- ----- ----- 1.418 RESID 34 (C): ----- -0.232 ----- ----- ----- 0.331 RESID 35 (T): ----- -0.076 ----- ----- ----- -0.020 RESID 36 (P): ----- -0.210 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 40 Average Difference: -0.014 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 32 Average Difference: -0.187 +/- 0.610 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.241 0.849 RESID 3 (I): HA 4.640 4.640 4.666 -0.026 RESID 3 (I): H 8.120 8.120 8.279 -0.159 RESID 4 (N): HA 4.643 4.643 5.347 -0.704 RESID 4 (N): H 8.860 8.860 8.667 0.193 RESID 5 (V): HA 4.101 4.101 4.310 -0.209 RESID 5 (V): H 7.507 7.507 8.196 -0.689 RESID 6 (D): HA 5.086 5.086 5.009 0.077 RESID 6 (D): H 8.417 8.417 8.263 0.154 RESID 7 (C): HA 4.587 4.587 4.496 0.091 RESID 7 (C): H 8.162 8.162 8.570 -0.408 RESID 8 (K): HA 4.322 4.322 4.246 0.076 RESID 8 (K): H 8.953 8.953 8.787 0.166 RESID 9 (H): HA 5.065 5.065 4.598 0.467 RESID 9 (H): H 8.082 8.082 7.108 0.974 RESID 10 (S): HA 4.778 4.778 4.308 0.470 RESID 10 (S): H 9.928 9.928 8.738 1.190 RESID 12 (Q): HA 4.234 4.234 4.452 -0.218 RESID 12 (Q): H 7.440 7.440 7.862 -0.422 RESID 13 (C): HA 4.698 4.698 4.471 0.227 RESID 13 (C): H 8.033 8.033 7.755 0.278 RESID 14 (L): HA 4.130 4.130 3.933 0.197 RESID 14 (L): H 7.060 7.060 7.488 -0.428 RESID 15 (K): HA 4.199 4.199 4.065 0.134 RESID 15 (K): H 9.022 9.022 8.247 0.775 RESID 16 (P): HA 4.187 4.187 4.388 -0.201 RESID 17 (C): HA 4.402 4.402 4.223 0.179 RESID 17 (C): H 7.937 7.937 7.895 0.042 RESID 18 (K): HA 4.250 4.250 4.420 -0.170 RESID 18 (K): H 7.812 7.812 8.515 -0.703 RESID 19 (K): HA 4.008 4.008 4.127 -0.119 RESID 19 (K): H 8.481 8.481 7.516 0.965 RESID 20 (A): HA 4.390 4.390 4.347 0.043 RESID 20 (A): H 7.327 7.327 7.623 -0.296 RESID 21 (G): H 7.912 7.912 8.181 -0.269 RESID 22 (M): HA 4.513 4.513 4.893 -0.380 RESID 22 (M): H 8.041 8.041 7.870 0.171 RESID 23 (R): HA 4.420 4.420 4.197 0.223 RESID 23 (R): H 8.476 8.476 7.990 0.486 RESID 24 (F): HA 4.315 4.315 4.853 -0.538 RESID 24 (F): H 8.155 8.155 7.427 0.728 RESID 25 (G): H 8.036 8.036 8.664 -0.628 RESID 26 (K): HA 4.575 4.575 4.496 0.079 RESID 26 (K): H 8.982 8.982 8.274 0.708 RESID 27 (C): HA 4.768 4.768 4.658 0.110 RESID 27 (C): H 8.743 8.743 8.573 0.170 RESID 28 (I): HA 4.286 4.286 4.412 -0.126 RESID 28 (I): H 8.839 8.839 8.852 -0.013 RESID 29 (N): HA 4.290 4.290 4.503 -0.213 RESID 29 (N): H 9.399 9.399 8.617 0.782 RESID 30 (G): H 8.154 8.154 8.129 0.025 RESID 31 (K): HA 5.364 5.364 5.319 0.045 RESID 31 (K): H 7.633 7.633 7.140 0.493 RESID 32 (C): HA 4.915 4.915 5.246 -0.331 RESID 32 (C): H 8.315 8.315 8.715 -0.400 RESID 33 (D): HA 5.091 5.091 4.666 0.425 RESID 33 (D): H 9.453 9.453 8.045 1.408 RESID 34 (C): HA 5.188 5.188 5.116 0.072 RESID 34 (C): H 8.992 8.992 8.164 0.828 RESID 35 (T): HA 4.881 4.881 4.903 -0.022 RESID 35 (T): H 8.676 8.676 9.050 -0.374 RESID 36 (P): HA 4.312 4.312 4.571 -0.259 N HA C CA CB H RESID 3 (I): ----- -0.026 ----- ----- ----- -0.159 RESID 4 (N): ----- -0.704 ----- ----- ----- 0.193 RESID 5 (V): ----- -0.209 ----- ----- ----- -0.689 RESID 6 (D): ----- 0.077 ----- ----- ----- 0.154 RESID 7 (C): ----- 0.091 ----- ----- ----- -0.408 RESID 8 (K): ----- 0.076 ----- ----- ----- 0.166 RESID 9 (H): ----- 0.467 ----- ----- ----- 0.974 RESID 10 (S): ----- 0.470 ----- ----- ----- 1.190 RESID 12 (Q): ----- -0.218 ----- ----- ----- -0.422 RESID 13 (C): ----- 0.227 ----- ----- ----- 0.278 RESID 14 (L): ----- 0.197 ----- ----- ----- -0.428 RESID 15 (K): ----- 0.134 ----- ----- ----- 0.775 RESID 16 (P): ----- -0.201 ----- ----- ----- ----- RESID 17 (C): ----- 0.179 ----- ----- ----- 0.042 RESID 18 (K): ----- -0.170 ----- ----- ----- -0.703 RESID 19 (K): ----- -0.119 ----- ----- ----- 0.965 RESID 20 (A): ----- 0.043 ----- ----- ----- -0.296 RESID 21 (G): ----- ----- ----- ----- ----- -0.269 RESID 22 (M): ----- -0.380 ----- ----- ----- 0.171 RESID 23 (R): ----- 0.223 ----- ----- ----- 0.486 RESID 24 (F): ----- -0.538 ----- ----- ----- 0.728 RESID 25 (G): ----- ----- ----- ----- ----- -0.628 RESID 26 (K): ----- 0.079 ----- ----- ----- 0.708 RESID 27 (C): ----- 0.110 ----- ----- ----- 0.170 RESID 28 (I): ----- -0.126 ----- ----- ----- -0.013 RESID 29 (N): ----- -0.213 ----- ----- ----- 0.782 RESID 30 (G): ----- ----- ----- ----- ----- 0.025 RESID 31 (K): ----- 0.045 ----- ----- ----- 0.493 RESID 32 (C): ----- -0.331 ----- ----- ----- -0.400 RESID 33 (D): ----- 0.425 ----- ----- ----- 1.408 RESID 34 (C): ----- 0.072 ----- ----- ----- 0.828 RESID 35 (T): ----- -0.022 ----- ----- ----- -0.374 RESID 36 (P): ----- -0.259 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 40 Average Difference: 0.007 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 32 Average Difference: -0.206 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.107 0.983 RESID 3 (I): HA 4.640 4.640 4.613 0.027 RESID 3 (I): H 8.120 8.120 8.242 -0.122 RESID 4 (N): HA 4.643 4.643 5.484 -0.841 RESID 4 (N): H 8.860 8.860 8.595 0.265 RESID 5 (V): HA 4.101 4.101 4.379 -0.278 RESID 5 (V): H 7.507 7.507 8.520 -1.013 RESID 6 (D): HA 5.086 5.086 4.975 0.111 RESID 6 (D): H 8.417 8.417 8.296 0.121 RESID 7 (C): HA 4.587 4.587 4.817 -0.230 RESID 7 (C): H 8.162 8.162 8.736 -0.574 RESID 8 (K): HA 4.322 4.322 4.100 0.222 RESID 8 (K): H 8.953 8.953 8.844 0.109 RESID 9 (H): HA 5.065 5.065 4.674 0.391 RESID 9 (H): H 8.082 8.082 7.783 0.299 RESID 10 (S): HA 4.778 4.778 4.495 0.283 RESID 10 (S): H 9.928 9.928 8.772 1.156 RESID 12 (Q): HA 4.234 4.234 4.402 -0.168 RESID 12 (Q): H 7.440 7.440 8.385 -0.945 RESID 13 (C): HA 4.698 4.698 4.501 0.197 RESID 13 (C): H 8.033 8.033 8.291 -0.258 RESID 14 (L): HA 4.130 4.130 3.897 0.233 RESID 14 (L): H 7.060 7.060 7.807 -0.747 RESID 15 (K): HA 4.199 4.199 4.087 0.112 RESID 15 (K): H 9.022 9.022 8.066 0.956 RESID 16 (P): HA 4.187 4.187 4.383 -0.196 RESID 17 (C): HA 4.402 4.402 4.204 0.198 RESID 17 (C): H 7.937 7.937 7.969 -0.032 RESID 18 (K): HA 4.250 4.250 4.221 0.029 RESID 18 (K): H 7.812 7.812 8.345 -0.533 RESID 19 (K): HA 4.008 4.008 4.103 -0.095 RESID 19 (K): H 8.481 8.481 7.624 0.857 RESID 20 (A): HA 4.390 4.390 4.288 0.102 RESID 20 (A): H 7.327 7.327 7.675 -0.348 RESID 21 (G): H 7.912 7.912 8.186 -0.274 RESID 22 (M): HA 4.513 4.513 4.927 -0.414 RESID 22 (M): H 8.041 8.041 8.018 0.023 RESID 23 (R): HA 4.420 4.420 4.074 0.346 RESID 23 (R): H 8.476 8.476 8.169 0.307 RESID 24 (F): HA 4.315 4.315 4.800 -0.485 RESID 24 (F): H 8.155 8.155 7.032 1.123 RESID 25 (G): H 8.036 8.036 8.626 -0.590 RESID 26 (K): HA 4.575 4.575 4.730 -0.155 RESID 26 (K): H 8.982 8.982 8.484 0.498 RESID 27 (C): HA 4.768 4.768 4.818 -0.050 RESID 27 (C): H 8.743 8.743 8.299 0.444 RESID 28 (I): HA 4.286 4.286 4.612 -0.326 RESID 28 (I): H 8.839 8.839 8.961 -0.122 RESID 29 (N): HA 4.290 4.290 4.421 -0.131 RESID 29 (N): H 9.399 9.399 8.779 0.620 RESID 30 (G): H 8.154 8.154 9.197 -1.043 RESID 31 (K): HA 5.364 5.364 5.302 0.062 RESID 31 (K): H 7.633 7.633 7.570 0.063 RESID 32 (C): HA 4.915 4.915 5.141 -0.226 RESID 32 (C): H 8.315 8.315 8.737 -0.422 RESID 33 (D): HA 5.091 5.091 4.723 0.368 RESID 33 (D): H 9.453 9.453 8.183 1.270 RESID 34 (C): HA 5.188 5.188 5.407 -0.219 RESID 34 (C): H 8.992 8.992 8.385 0.607 RESID 35 (T): HA 4.881 4.881 4.950 -0.069 RESID 35 (T): H 8.676 8.676 8.633 0.043 RESID 36 (P): HA 4.312 4.312 4.605 -0.293 N HA C CA CB H RESID 3 (I): ----- 0.027 ----- ----- ----- -0.122 RESID 4 (N): ----- -0.841 ----- ----- ----- 0.265 RESID 5 (V): ----- -0.278 ----- ----- ----- -1.013 RESID 6 (D): ----- 0.111 ----- ----- ----- 0.121 RESID 7 (C): ----- -0.230 ----- ----- ----- -0.574 RESID 8 (K): ----- 0.222 ----- ----- ----- 0.109 RESID 9 (H): ----- 0.391 ----- ----- ----- 0.299 RESID 10 (S): ----- 0.283 ----- ----- ----- 1.156 RESID 12 (Q): ----- -0.168 ----- ----- ----- -0.945 RESID 13 (C): ----- 0.197 ----- ----- ----- -0.258 RESID 14 (L): ----- 0.233 ----- ----- ----- -0.747 RESID 15 (K): ----- 0.112 ----- ----- ----- 0.956 RESID 16 (P): ----- -0.196 ----- ----- ----- ----- RESID 17 (C): ----- 0.198 ----- ----- ----- -0.032 RESID 18 (K): ----- 0.029 ----- ----- ----- -0.533 RESID 19 (K): ----- -0.095 ----- ----- ----- 0.857 RESID 20 (A): ----- 0.102 ----- ----- ----- -0.348 RESID 21 (G): ----- ----- ----- ----- ----- -0.274 RESID 22 (M): ----- -0.414 ----- ----- ----- 0.023 RESID 23 (R): ----- 0.346 ----- ----- ----- 0.307 RESID 24 (F): ----- -0.485 ----- ----- ----- 1.123 RESID 25 (G): ----- ----- ----- ----- ----- -0.590 RESID 26 (K): ----- -0.155 ----- ----- ----- 0.498 RESID 27 (C): ----- -0.050 ----- ----- ----- 0.444 RESID 28 (I): ----- -0.326 ----- ----- ----- -0.122 RESID 29 (N): ----- -0.131 ----- ----- ----- 0.620 RESID 30 (G): ----- ----- ----- ----- ----- -1.043 RESID 31 (K): ----- 0.062 ----- ----- ----- 0.063 RESID 32 (C): ----- -0.226 ----- ----- ----- -0.422 RESID 33 (D): ----- 0.368 ----- ----- ----- 1.270 RESID 34 (C): ----- -0.219 ----- ----- ----- 0.607 RESID 35 (T): ----- -0.069 ----- ----- ----- 0.043 RESID 36 (P): ----- -0.293 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 40 Average Difference: 0.020 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 32 Average Difference: -0.085 +/- 0.649 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.191 0.899 RESID 3 (I): HA 4.640 4.640 4.491 0.149 RESID 3 (I): H 8.120 8.120 8.112 0.008 RESID 4 (N): HA 4.643 4.643 4.974 -0.331 RESID 4 (N): H 8.860 8.860 8.607 0.253 RESID 5 (V): HA 4.101 4.101 4.335 -0.234 RESID 5 (V): H 7.507 7.507 8.002 -0.495 RESID 6 (D): HA 5.086 5.086 4.963 0.123 RESID 6 (D): H 8.417 8.417 8.359 0.058 RESID 7 (C): HA 4.587 4.587 4.615 -0.028 RESID 7 (C): H 8.162 8.162 8.488 -0.326 RESID 8 (K): HA 4.322 4.322 4.114 0.208 RESID 8 (K): H 8.953 8.953 8.923 0.030 RESID 9 (H): HA 5.065 5.065 4.755 0.310 RESID 9 (H): H 8.082 8.082 7.322 0.760 RESID 10 (S): HA 4.778 4.778 4.422 0.356 RESID 10 (S): H 9.928 9.928 8.417 1.511 RESID 12 (Q): HA 4.234 4.234 4.348 -0.114 RESID 12 (Q): H 7.440 7.440 8.559 -1.119 RESID 13 (C): HA 4.698 4.698 4.559 0.139 RESID 13 (C): H 8.033 8.033 7.477 0.556 RESID 14 (L): HA 4.130 4.130 3.955 0.175 RESID 14 (L): H 7.060 7.060 7.598 -0.538 RESID 15 (K): HA 4.199 4.199 4.076 0.123 RESID 15 (K): H 9.022 9.022 8.514 0.508 RESID 16 (P): HA 4.187 4.187 4.403 -0.216 RESID 17 (C): HA 4.402 4.402 4.329 0.073 RESID 17 (C): H 7.937 7.937 8.372 -0.435 RESID 18 (K): HA 4.250 4.250 4.344 -0.094 RESID 18 (K): H 7.812 7.812 8.417 -0.605 RESID 19 (K): HA 4.008 4.008 4.115 -0.107 RESID 19 (K): H 8.481 8.481 7.550 0.931 RESID 20 (A): HA 4.390 4.390 4.258 0.132 RESID 20 (A): H 7.327 7.327 7.693 -0.366 RESID 21 (G): H 7.912 7.912 8.227 -0.315 RESID 22 (M): HA 4.513 4.513 4.901 -0.388 RESID 22 (M): H 8.041 8.041 8.237 -0.196 RESID 23 (R): HA 4.420 4.420 4.142 0.278 RESID 23 (R): H 8.476 8.476 8.428 0.048 RESID 24 (F): HA 4.315 4.315 4.820 -0.505 RESID 24 (F): H 8.155 8.155 7.365 0.790 RESID 25 (G): H 8.036 8.036 8.403 -0.367 RESID 26 (K): HA 4.575 4.575 4.560 0.015 RESID 26 (K): H 8.982 8.982 8.303 0.679 RESID 27 (C): HA 4.768 4.768 4.727 0.041 RESID 27 (C): H 8.743 8.743 8.652 0.091 RESID 28 (I): HA 4.286 4.286 4.439 -0.153 RESID 28 (I): H 8.839 8.839 8.784 0.055 RESID 29 (N): HA 4.290 4.290 4.510 -0.220 RESID 29 (N): H 9.399 9.399 8.625 0.774 RESID 30 (G): H 8.154 8.154 8.124 0.030 RESID 31 (K): HA 5.364 5.364 5.266 0.098 RESID 31 (K): H 7.633 7.633 7.153 0.480 RESID 32 (C): HA 4.915 4.915 5.302 -0.387 RESID 32 (C): H 8.315 8.315 8.569 -0.254 RESID 33 (D): HA 5.091 5.091 4.677 0.414 RESID 33 (D): H 9.453 9.453 8.078 1.375 RESID 34 (C): HA 5.188 5.188 4.803 0.385 RESID 34 (C): H 8.992 8.992 7.880 1.112 RESID 35 (T): HA 4.881 4.881 4.752 0.129 RESID 35 (T): H 8.676 8.676 8.535 0.141 RESID 36 (P): HA 4.312 4.312 4.637 -0.325 N HA C CA CB H RESID 3 (I): ----- 0.149 ----- ----- ----- 0.008 RESID 4 (N): ----- -0.331 ----- ----- ----- 0.253 RESID 5 (V): ----- -0.234 ----- ----- ----- -0.495 RESID 6 (D): ----- 0.123 ----- ----- ----- 0.058 RESID 7 (C): ----- -0.028 ----- ----- ----- -0.326 RESID 8 (K): ----- 0.208 ----- ----- ----- 0.030 RESID 9 (H): ----- 0.310 ----- ----- ----- 0.760 RESID 10 (S): ----- 0.356 ----- ----- ----- 1.511 RESID 12 (Q): ----- -0.114 ----- ----- ----- -1.119 RESID 13 (C): ----- 0.139 ----- ----- ----- 0.556 RESID 14 (L): ----- 0.175 ----- ----- ----- -0.538 RESID 15 (K): ----- 0.123 ----- ----- ----- 0.508 RESID 16 (P): ----- -0.216 ----- ----- ----- ----- RESID 17 (C): ----- 0.073 ----- ----- ----- -0.435 RESID 18 (K): ----- -0.094 ----- ----- ----- -0.605 RESID 19 (K): ----- -0.107 ----- ----- ----- 0.931 RESID 20 (A): ----- 0.132 ----- ----- ----- -0.366 RESID 21 (G): ----- ----- ----- ----- ----- -0.315 RESID 22 (M): ----- -0.388 ----- ----- ----- -0.196 RESID 23 (R): ----- 0.278 ----- ----- ----- 0.048 RESID 24 (F): ----- -0.505 ----- ----- ----- 0.790 RESID 25 (G): ----- ----- ----- ----- ----- -0.367 RESID 26 (K): ----- 0.015 ----- ----- ----- 0.679 RESID 27 (C): ----- 0.041 ----- ----- ----- 0.091 RESID 28 (I): ----- -0.153 ----- ----- ----- 0.055 RESID 29 (N): ----- -0.220 ----- ----- ----- 0.774 RESID 30 (G): ----- ----- ----- ----- ----- 0.030 RESID 31 (K): ----- 0.098 ----- ----- ----- 0.480 RESID 32 (C): ----- -0.387 ----- ----- ----- -0.254 RESID 33 (D): ----- 0.414 ----- ----- ----- 1.375 RESID 34 (C): ----- 0.385 ----- ----- ----- 1.112 RESID 35 (T): ----- 0.129 ----- ----- ----- 0.141 RESID 36 (P): ----- -0.325 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 40 Average Difference: -0.024 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 32 Average Difference: -0.190 +/- 0.623 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.082 1.008 RESID 3 (I): HA 4.640 4.640 4.578 0.062 RESID 3 (I): H 8.120 8.120 8.779 -0.659 RESID 4 (N): HA 4.643 4.643 4.725 -0.082 RESID 4 (N): H 8.860 8.860 8.516 0.344 RESID 5 (V): HA 4.101 4.101 3.754 0.347 RESID 5 (V): H 7.507 7.507 8.249 -0.742 RESID 6 (D): HA 5.086 5.086 5.054 0.032 RESID 6 (D): H 8.417 8.417 8.094 0.323 RESID 7 (C): HA 4.587 4.587 4.570 0.017 RESID 7 (C): H 8.162 8.162 8.363 -0.201 RESID 8 (K): HA 4.322 4.322 4.161 0.161 RESID 8 (K): H 8.953 8.953 8.714 0.239 RESID 9 (H): HA 5.065 5.065 4.595 0.470 RESID 9 (H): H 8.082 8.082 7.304 0.778 RESID 10 (S): HA 4.778 4.778 4.262 0.516 RESID 10 (S): H 9.928 9.928 8.834 1.094 RESID 12 (Q): HA 4.234 4.234 4.497 -0.263 RESID 12 (Q): H 7.440 7.440 7.747 -0.307 RESID 13 (C): HA 4.698 4.698 4.576 0.122 RESID 13 (C): H 8.033 8.033 7.773 0.260 RESID 14 (L): HA 4.130 4.130 3.952 0.178 RESID 14 (L): H 7.060 7.060 7.504 -0.444 RESID 15 (K): HA 4.199 4.199 4.049 0.150 RESID 15 (K): H 9.022 9.022 8.550 0.472 RESID 16 (P): HA 4.187 4.187 4.371 -0.184 RESID 17 (C): HA 4.402 4.402 4.270 0.132 RESID 17 (C): H 7.937 7.937 7.884 0.053 RESID 18 (K): HA 4.250 4.250 4.159 0.091 RESID 18 (K): H 7.812 7.812 8.361 -0.549 RESID 19 (K): HA 4.008 4.008 4.145 -0.137 RESID 19 (K): H 8.481 8.481 7.517 0.964 RESID 20 (A): HA 4.390 4.390 4.322 0.068 RESID 20 (A): H 7.327 7.327 7.540 -0.213 RESID 21 (G): H 7.912 7.912 8.011 -0.099 RESID 22 (M): HA 4.513 4.513 5.002 -0.489 RESID 22 (M): H 8.041 8.041 8.112 -0.071 RESID 23 (R): HA 4.420 4.420 4.186 0.234 RESID 23 (R): H 8.476 8.476 8.122 0.354 RESID 24 (F): HA 4.315 4.315 4.877 -0.562 RESID 24 (F): H 8.155 8.155 7.357 0.798 RESID 25 (G): H 8.036 8.036 8.615 -0.579 RESID 26 (K): HA 4.575 4.575 4.567 0.008 RESID 26 (K): H 8.982 8.982 8.049 0.933 RESID 27 (C): HA 4.768 4.768 4.984 -0.216 RESID 27 (C): H 8.743 8.743 8.569 0.174 RESID 28 (I): HA 4.286 4.286 4.405 -0.119 RESID 28 (I): H 8.839 8.839 8.791 0.048 RESID 29 (N): HA 4.290 4.290 4.478 -0.188 RESID 29 (N): H 9.399 9.399 8.694 0.705 RESID 30 (G): H 8.154 8.154 8.823 -0.669 RESID 31 (K): HA 5.364 5.364 5.545 -0.181 RESID 31 (K): H 7.633 7.633 7.420 0.213 RESID 32 (C): HA 4.915 4.915 5.296 -0.381 RESID 32 (C): H 8.315 8.315 8.555 -0.240 RESID 33 (D): HA 5.091 5.091 4.779 0.312 RESID 33 (D): H 9.453 9.453 8.066 1.387 RESID 34 (C): HA 5.188 5.188 5.219 -0.031 RESID 34 (C): H 8.992 8.992 8.660 0.332 RESID 35 (T): HA 4.881 4.881 4.934 -0.053 RESID 35 (T): H 8.676 8.676 8.951 -0.275 RESID 36 (P): HA 4.312 4.312 4.556 -0.244 N HA C CA CB H RESID 3 (I): ----- 0.062 ----- ----- ----- -0.659 RESID 4 (N): ----- -0.082 ----- ----- ----- 0.344 RESID 5 (V): ----- 0.347 ----- ----- ----- -0.742 RESID 6 (D): ----- 0.032 ----- ----- ----- 0.323 RESID 7 (C): ----- 0.017 ----- ----- ----- -0.201 RESID 8 (K): ----- 0.161 ----- ----- ----- 0.239 RESID 9 (H): ----- 0.470 ----- ----- ----- 0.778 RESID 10 (S): ----- 0.516 ----- ----- ----- 1.094 RESID 12 (Q): ----- -0.263 ----- ----- ----- -0.307 RESID 13 (C): ----- 0.122 ----- ----- ----- 0.260 RESID 14 (L): ----- 0.178 ----- ----- ----- -0.444 RESID 15 (K): ----- 0.150 ----- ----- ----- 0.472 RESID 16 (P): ----- -0.184 ----- ----- ----- ----- RESID 17 (C): ----- 0.132 ----- ----- ----- 0.053 RESID 18 (K): ----- 0.091 ----- ----- ----- -0.549 RESID 19 (K): ----- -0.137 ----- ----- ----- 0.964 RESID 20 (A): ----- 0.068 ----- ----- ----- -0.213 RESID 21 (G): ----- ----- ----- ----- ----- -0.099 RESID 22 (M): ----- -0.489 ----- ----- ----- -0.071 RESID 23 (R): ----- 0.234 ----- ----- ----- 0.354 RESID 24 (F): ----- -0.562 ----- ----- ----- 0.798 RESID 25 (G): ----- ----- ----- ----- ----- -0.579 RESID 26 (K): ----- 0.008 ----- ----- ----- 0.933 RESID 27 (C): ----- -0.216 ----- ----- ----- 0.174 RESID 28 (I): ----- -0.119 ----- ----- ----- 0.048 RESID 29 (N): ----- -0.188 ----- ----- ----- 0.705 RESID 30 (G): ----- ----- ----- ----- ----- -0.669 RESID 31 (K): ----- -0.181 ----- ----- ----- 0.213 RESID 32 (C): ----- -0.381 ----- ----- ----- -0.240 RESID 33 (D): ----- 0.312 ----- ----- ----- 1.387 RESID 34 (C): ----- -0.031 ----- ----- ----- 0.332 RESID 35 (T): ----- -0.053 ----- ----- ----- -0.275 RESID 36 (P): ----- -0.244 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 40 Average Difference: -0.018 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 32 Average Difference: -0.170 +/- 0.575 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.154 0.936 RESID 3 (I): HA 4.640 4.640 4.614 0.026 RESID 3 (I): H 8.120 8.120 8.140 -0.020 RESID 4 (N): HA 4.643 4.643 5.015 -0.372 RESID 4 (N): H 8.860 8.860 8.437 0.423 RESID 5 (V): HA 4.101 4.101 4.426 -0.325 RESID 5 (V): H 7.507 7.507 7.660 -0.153 RESID 6 (D): HA 5.086 5.086 4.908 0.178 RESID 6 (D): H 8.417 8.417 8.397 0.020 RESID 7 (C): HA 4.587 4.587 4.484 0.103 RESID 7 (C): H 8.162 8.162 8.500 -0.338 RESID 8 (K): HA 4.322 4.322 4.252 0.070 RESID 8 (K): H 8.953 8.953 8.676 0.277 RESID 9 (H): HA 5.065 5.065 4.671 0.394 RESID 9 (H): H 8.082 8.082 7.218 0.864 RESID 10 (S): HA 4.778 4.778 4.251 0.527 RESID 10 (S): H 9.928 9.928 8.924 1.004 RESID 12 (Q): HA 4.234 4.234 4.498 -0.264 RESID 12 (Q): H 7.440 7.440 7.814 -0.374 RESID 13 (C): HA 4.698 4.698 4.512 0.186 RESID 13 (C): H 8.033 8.033 7.888 0.145 RESID 14 (L): HA 4.130 4.130 3.946 0.184 RESID 14 (L): H 7.060 7.060 7.475 -0.415 RESID 15 (K): HA 4.199 4.199 4.121 0.078 RESID 15 (K): H 9.022 9.022 8.420 0.602 RESID 16 (P): HA 4.187 4.187 4.374 -0.187 RESID 17 (C): HA 4.402 4.402 4.202 0.200 RESID 17 (C): H 7.937 7.937 7.824 0.113 RESID 18 (K): HA 4.250 4.250 4.410 -0.160 RESID 18 (K): H 7.812 7.812 8.367 -0.555 RESID 19 (K): HA 4.008 4.008 4.120 -0.112 RESID 19 (K): H 8.481 8.481 7.630 0.851 RESID 20 (A): HA 4.390 4.390 4.261 0.129 RESID 20 (A): H 7.327 7.327 7.710 -0.383 RESID 21 (G): H 7.912 7.912 8.223 -0.311 RESID 22 (M): HA 4.513 4.513 4.969 -0.456 RESID 22 (M): H 8.041 8.041 8.116 -0.075 RESID 23 (R): HA 4.420 4.420 4.234 0.186 RESID 23 (R): H 8.476 8.476 8.138 0.338 RESID 24 (F): HA 4.315 4.315 4.868 -0.553 RESID 24 (F): H 8.155 8.155 7.288 0.867 RESID 25 (G): H 8.036 8.036 8.565 -0.528 RESID 26 (K): HA 4.575 4.575 4.934 -0.359 RESID 26 (K): H 8.982 8.982 7.976 1.006 RESID 27 (C): HA 4.768 4.768 4.630 0.138 RESID 27 (C): H 8.743 8.743 8.625 0.118 RESID 28 (I): HA 4.286 4.286 4.435 -0.149 RESID 28 (I): H 8.839 8.839 8.493 0.346 RESID 29 (N): HA 4.290 4.290 4.670 -0.380 RESID 29 (N): H 9.399 9.399 8.698 0.701 RESID 30 (G): H 8.154 8.154 8.136 0.018 RESID 31 (K): HA 5.364 5.364 5.072 0.292 RESID 31 (K): H 7.633 7.633 7.262 0.371 RESID 32 (C): HA 4.915 4.915 5.119 -0.204 RESID 32 (C): H 8.315 8.315 8.686 -0.371 RESID 33 (D): HA 5.091 5.091 4.738 0.353 RESID 33 (D): H 9.453 9.453 8.113 1.340 RESID 34 (C): HA 5.188 5.188 5.041 0.147 RESID 34 (C): H 8.992 8.992 8.339 0.653 RESID 35 (T): HA 4.881 4.881 4.953 -0.072 RESID 35 (T): H 8.676 8.676 8.873 -0.197 RESID 36 (P): HA 4.312 4.312 4.606 -0.294 N HA C CA CB H RESID 3 (I): ----- 0.026 ----- ----- ----- -0.020 RESID 4 (N): ----- -0.372 ----- ----- ----- 0.423 RESID 5 (V): ----- -0.325 ----- ----- ----- -0.153 RESID 6 (D): ----- 0.178 ----- ----- ----- 0.020 RESID 7 (C): ----- 0.103 ----- ----- ----- -0.338 RESID 8 (K): ----- 0.070 ----- ----- ----- 0.277 RESID 9 (H): ----- 0.394 ----- ----- ----- 0.864 RESID 10 (S): ----- 0.527 ----- ----- ----- 1.004 RESID 12 (Q): ----- -0.264 ----- ----- ----- -0.374 RESID 13 (C): ----- 0.186 ----- ----- ----- 0.145 RESID 14 (L): ----- 0.184 ----- ----- ----- -0.415 RESID 15 (K): ----- 0.078 ----- ----- ----- 0.602 RESID 16 (P): ----- -0.187 ----- ----- ----- ----- RESID 17 (C): ----- 0.200 ----- ----- ----- 0.113 RESID 18 (K): ----- -0.160 ----- ----- ----- -0.555 RESID 19 (K): ----- -0.112 ----- ----- ----- 0.851 RESID 20 (A): ----- 0.129 ----- ----- ----- -0.383 RESID 21 (G): ----- ----- ----- ----- ----- -0.311 RESID 22 (M): ----- -0.456 ----- ----- ----- -0.075 RESID 23 (R): ----- 0.186 ----- ----- ----- 0.338 RESID 24 (F): ----- -0.553 ----- ----- ----- 0.867 RESID 25 (G): ----- ----- ----- ----- ----- -0.528 RESID 26 (K): ----- -0.359 ----- ----- ----- 1.006 RESID 27 (C): ----- 0.138 ----- ----- ----- 0.118 RESID 28 (I): ----- -0.149 ----- ----- ----- 0.346 RESID 29 (N): ----- -0.380 ----- ----- ----- 0.701 RESID 30 (G): ----- ----- ----- ----- ----- 0.018 RESID 31 (K): ----- 0.292 ----- ----- ----- 0.371 RESID 32 (C): ----- -0.204 ----- ----- ----- -0.371 RESID 33 (D): ----- 0.353 ----- ----- ----- 1.340 RESID 34 (C): ----- 0.147 ----- ----- ----- 0.653 RESID 35 (T): ----- -0.072 ----- ----- ----- -0.197 RESID 36 (P): ----- -0.294 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 40 Average Difference: -0.022 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 32 Average Difference: -0.227 +/- 0.529 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.317 0.773 RESID 3 (I): HA 4.640 4.640 4.462 0.178 RESID 3 (I): H 8.120 8.120 8.139 -0.019 RESID 4 (N): HA 4.643 4.643 4.763 -0.120 RESID 4 (N): H 8.860 8.860 8.481 0.379 RESID 5 (V): HA 4.101 4.101 4.290 -0.189 RESID 5 (V): H 7.507 7.507 7.870 -0.363 RESID 6 (D): HA 5.086 5.086 4.833 0.253 RESID 6 (D): H 8.417 8.417 8.299 0.118 RESID 7 (C): HA 4.587 4.587 4.780 -0.193 RESID 7 (C): H 8.162 8.162 8.664 -0.502 RESID 8 (K): HA 4.322 4.322 4.176 0.146 RESID 8 (K): H 8.953 8.953 8.975 -0.022 RESID 9 (H): HA 5.065 5.065 4.633 0.432 RESID 9 (H): H 8.082 8.082 7.213 0.869 RESID 10 (S): HA 4.778 4.778 4.288 0.490 RESID 10 (S): H 9.928 9.928 8.763 1.165 RESID 12 (Q): HA 4.234 4.234 4.541 -0.307 RESID 12 (Q): H 7.440 7.440 7.641 -0.201 RESID 13 (C): HA 4.698 4.698 4.526 0.172 RESID 13 (C): H 8.033 8.033 8.099 -0.066 RESID 14 (L): HA 4.130 4.130 3.951 0.179 RESID 14 (L): H 7.060 7.060 7.457 -0.397 RESID 15 (K): HA 4.199 4.199 4.119 0.080 RESID 15 (K): H 9.022 9.022 8.498 0.524 RESID 16 (P): HA 4.187 4.187 4.328 -0.141 RESID 17 (C): HA 4.402 4.402 4.208 0.194 RESID 17 (C): H 7.937 7.937 7.980 -0.043 RESID 18 (K): HA 4.250 4.250 4.442 -0.192 RESID 18 (K): H 7.812 7.812 8.100 -0.288 RESID 19 (K): HA 4.008 4.008 4.101 -0.093 RESID 19 (K): H 8.481 8.481 7.966 0.515 RESID 20 (A): HA 4.390 4.390 4.260 0.130 RESID 20 (A): H 7.327 7.327 7.584 -0.257 RESID 21 (G): H 7.912 7.912 8.148 -0.236 RESID 22 (M): HA 4.513 4.513 4.932 -0.419 RESID 22 (M): H 8.041 8.041 7.976 0.065 RESID 23 (R): HA 4.420 4.420 4.368 0.052 RESID 23 (R): H 8.476 8.476 7.985 0.491 RESID 24 (F): HA 4.315 4.315 4.794 -0.479 RESID 24 (F): H 8.155 8.155 7.046 1.109 RESID 25 (G): H 8.036 8.036 8.421 -0.385 RESID 26 (K): HA 4.575 4.575 4.708 -0.133 RESID 26 (K): H 8.982 8.982 8.805 0.177 RESID 27 (C): HA 4.768 4.768 5.086 -0.318 RESID 27 (C): H 8.743 8.743 8.637 0.106 RESID 28 (I): HA 4.286 4.286 4.432 -0.146 RESID 28 (I): H 8.839 8.839 8.981 -0.142 RESID 29 (N): HA 4.290 4.290 4.671 -0.381 RESID 29 (N): H 9.399 9.399 8.726 0.673 RESID 30 (G): H 8.154 8.154 8.177 -0.023 RESID 31 (K): HA 5.364 5.364 4.701 0.663 RESID 31 (K): H 7.633 7.633 7.677 -0.044 RESID 32 (C): HA 4.915 4.915 5.243 -0.328 RESID 32 (C): H 8.315 8.315 9.144 -0.829 RESID 33 (D): HA 5.091 5.091 4.685 0.406 RESID 33 (D): H 9.453 9.453 8.220 1.233 RESID 34 (C): HA 5.188 5.188 5.449 -0.261 RESID 34 (C): H 8.992 8.992 8.476 0.516 RESID 35 (T): HA 4.881 4.881 4.950 -0.069 RESID 35 (T): H 8.676 8.676 8.574 0.102 RESID 36 (P): HA 4.312 4.312 4.565 -0.253 N HA C CA CB H RESID 3 (I): ----- 0.178 ----- ----- ----- -0.019 RESID 4 (N): ----- -0.120 ----- ----- ----- 0.379 RESID 5 (V): ----- -0.189 ----- ----- ----- -0.363 RESID 6 (D): ----- 0.253 ----- ----- ----- 0.118 RESID 7 (C): ----- -0.193 ----- ----- ----- -0.502 RESID 8 (K): ----- 0.146 ----- ----- ----- -0.022 RESID 9 (H): ----- 0.432 ----- ----- ----- 0.869 RESID 10 (S): ----- 0.490 ----- ----- ----- 1.165 RESID 12 (Q): ----- -0.307 ----- ----- ----- -0.201 RESID 13 (C): ----- 0.172 ----- ----- ----- -0.066 RESID 14 (L): ----- 0.179 ----- ----- ----- -0.397 RESID 15 (K): ----- 0.080 ----- ----- ----- 0.524 RESID 16 (P): ----- -0.141 ----- ----- ----- ----- RESID 17 (C): ----- 0.194 ----- ----- ----- -0.043 RESID 18 (K): ----- -0.192 ----- ----- ----- -0.288 RESID 19 (K): ----- -0.093 ----- ----- ----- 0.515 RESID 20 (A): ----- 0.130 ----- ----- ----- -0.257 RESID 21 (G): ----- ----- ----- ----- ----- -0.236 RESID 22 (M): ----- -0.419 ----- ----- ----- 0.065 RESID 23 (R): ----- 0.052 ----- ----- ----- 0.491 RESID 24 (F): ----- -0.479 ----- ----- ----- 1.109 RESID 25 (G): ----- ----- ----- ----- ----- -0.385 RESID 26 (K): ----- -0.133 ----- ----- ----- 0.177 RESID 27 (C): ----- -0.318 ----- ----- ----- 0.106 RESID 28 (I): ----- -0.146 ----- ----- ----- -0.142 RESID 29 (N): ----- -0.381 ----- ----- ----- 0.673 RESID 30 (G): ----- ----- ----- ----- ----- -0.023 RESID 31 (K): ----- 0.663 ----- ----- ----- -0.044 RESID 32 (C): ----- -0.328 ----- ----- ----- -0.829 RESID 33 (D): ----- 0.406 ----- ----- ----- 1.233 RESID 34 (C): ----- -0.261 ----- ----- ----- 0.516 RESID 35 (T): ----- -0.069 ----- ----- ----- 0.102 RESID 36 (P): ----- -0.253 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 40 Average Difference: -0.015 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 32 Average Difference: -0.156 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.115 0.975 RESID 3 (I): HA 4.640 4.640 4.598 0.042 RESID 3 (I): H 8.120 8.120 8.584 -0.464 RESID 4 (N): HA 4.643 4.643 4.741 -0.098 RESID 4 (N): H 8.860 8.860 8.613 0.247 RESID 5 (V): HA 4.101 4.101 4.044 0.057 RESID 5 (V): H 7.507 7.507 7.748 -0.241 RESID 6 (D): HA 5.086 5.086 5.130 -0.044 RESID 6 (D): H 8.417 8.417 8.283 0.134 RESID 7 (C): HA 4.587 4.587 4.997 -0.410 RESID 7 (C): H 8.162 8.162 8.221 -0.059 RESID 8 (K): HA 4.322 4.322 4.240 0.082 RESID 8 (K): H 8.953 8.953 8.838 0.115 RESID 9 (H): HA 5.065 5.065 4.623 0.442 RESID 9 (H): H 8.082 8.082 7.180 0.902 RESID 10 (S): HA 4.778 4.778 4.330 0.448 RESID 10 (S): H 9.928 9.928 8.628 1.300 RESID 12 (Q): HA 4.234 4.234 4.437 -0.203 RESID 12 (Q): H 7.440 7.440 7.676 -0.236 RESID 13 (C): HA 4.698 4.698 4.494 0.204 RESID 13 (C): H 8.033 8.033 8.269 -0.236 RESID 14 (L): HA 4.130 4.130 4.164 -0.034 RESID 14 (L): H 7.060 7.060 7.539 -0.479 RESID 15 (K): HA 4.199 4.199 4.081 0.118 RESID 15 (K): H 9.022 9.022 8.472 0.550 RESID 16 (P): HA 4.187 4.187 4.425 -0.238 RESID 17 (C): HA 4.402 4.402 4.253 0.149 RESID 17 (C): H 7.937 7.937 8.164 -0.227 RESID 18 (K): HA 4.250 4.250 4.344 -0.094 RESID 18 (K): H 7.812 7.812 8.357 -0.545 RESID 19 (K): HA 4.008 4.008 4.106 -0.098 RESID 19 (K): H 8.481 8.481 7.318 1.163 RESID 20 (A): HA 4.390 4.390 4.215 0.175 RESID 20 (A): H 7.327 7.327 7.849 -0.522 RESID 21 (G): H 7.912 7.912 8.171 -0.259 RESID 22 (M): HA 4.513 4.513 4.688 -0.175 RESID 22 (M): H 8.041 8.041 8.317 -0.276 RESID 23 (R): HA 4.420 4.420 4.207 0.213 RESID 23 (R): H 8.476 8.476 8.486 -0.010 RESID 24 (F): HA 4.315 4.315 4.752 -0.437 RESID 24 (F): H 8.155 8.155 7.190 0.965 RESID 25 (G): H 8.036 8.036 8.379 -0.343 RESID 26 (K): HA 4.575 4.575 4.733 -0.158 RESID 26 (K): H 8.982 8.982 8.232 0.750 RESID 27 (C): HA 4.768 4.768 5.163 -0.395 RESID 27 (C): H 8.743 8.743 8.696 0.047 RESID 28 (I): HA 4.286 4.286 4.410 -0.124 RESID 28 (I): H 8.839 8.839 9.139 -0.300 RESID 29 (N): HA 4.290 4.290 4.671 -0.381 RESID 29 (N): H 9.399 9.399 8.702 0.697 RESID 30 (G): H 8.154 8.154 8.139 0.015 RESID 31 (K): HA 5.364 5.364 5.378 -0.014 RESID 31 (K): H 7.633 7.633 7.646 -0.013 RESID 32 (C): HA 4.915 4.915 5.107 -0.192 RESID 32 (C): H 8.315 8.315 8.620 -0.305 RESID 33 (D): HA 5.091 5.091 4.787 0.304 RESID 33 (D): H 9.453 9.453 8.212 1.241 RESID 34 (C): HA 5.188 5.188 4.838 0.350 RESID 34 (C): H 8.992 8.992 8.408 0.584 RESID 35 (T): HA 4.881 4.881 4.787 0.094 RESID 35 (T): H 8.676 8.676 8.700 -0.024 RESID 36 (P): HA 4.312 4.312 4.576 -0.264 N HA C CA CB H RESID 3 (I): ----- 0.042 ----- ----- ----- -0.464 RESID 4 (N): ----- -0.098 ----- ----- ----- 0.247 RESID 5 (V): ----- 0.057 ----- ----- ----- -0.241 RESID 6 (D): ----- -0.044 ----- ----- ----- 0.134 RESID 7 (C): ----- -0.410 ----- ----- ----- -0.059 RESID 8 (K): ----- 0.082 ----- ----- ----- 0.115 RESID 9 (H): ----- 0.442 ----- ----- ----- 0.902 RESID 10 (S): ----- 0.448 ----- ----- ----- 1.300 RESID 12 (Q): ----- -0.203 ----- ----- ----- -0.236 RESID 13 (C): ----- 0.204 ----- ----- ----- -0.236 RESID 14 (L): ----- -0.034 ----- ----- ----- -0.479 RESID 15 (K): ----- 0.118 ----- ----- ----- 0.550 RESID 16 (P): ----- -0.238 ----- ----- ----- ----- RESID 17 (C): ----- 0.149 ----- ----- ----- -0.227 RESID 18 (K): ----- -0.094 ----- ----- ----- -0.545 RESID 19 (K): ----- -0.098 ----- ----- ----- 1.163 RESID 20 (A): ----- 0.175 ----- ----- ----- -0.522 RESID 21 (G): ----- ----- ----- ----- ----- -0.259 RESID 22 (M): ----- -0.175 ----- ----- ----- -0.276 RESID 23 (R): ----- 0.213 ----- ----- ----- -0.010 RESID 24 (F): ----- -0.437 ----- ----- ----- 0.965 RESID 25 (G): ----- ----- ----- ----- ----- -0.343 RESID 26 (K): ----- -0.158 ----- ----- ----- 0.750 RESID 27 (C): ----- -0.395 ----- ----- ----- 0.047 RESID 28 (I): ----- -0.124 ----- ----- ----- -0.300 RESID 29 (N): ----- -0.381 ----- ----- ----- 0.697 RESID 30 (G): ----- ----- ----- ----- ----- 0.015 RESID 31 (K): ----- -0.014 ----- ----- ----- -0.013 RESID 32 (C): ----- -0.192 ----- ----- ----- -0.305 RESID 33 (D): ----- 0.304 ----- ----- ----- 1.241 RESID 34 (C): ----- 0.350 ----- ----- ----- 0.584 RESID 35 (T): ----- 0.094 ----- ----- ----- -0.024 RESID 36 (P): ----- -0.264 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 40 Average Difference: -0.031 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 32 Average Difference: -0.161 +/- 0.566 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.241 0.849 RESID 3 (I): HA 4.640 4.640 4.437 0.203 RESID 3 (I): H 8.120 8.120 8.560 -0.440 RESID 4 (N): HA 4.643 4.643 4.993 -0.350 RESID 4 (N): H 8.860 8.860 8.570 0.290 RESID 5 (V): HA 4.101 4.101 4.323 -0.222 RESID 5 (V): H 7.507 7.507 7.689 -0.182 RESID 6 (D): HA 5.086 5.086 5.605 -0.519 RESID 6 (D): H 8.417 8.417 8.173 0.244 RESID 7 (C): HA 4.587 4.587 4.885 -0.298 RESID 7 (C): H 8.162 8.162 8.525 -0.363 RESID 8 (K): HA 4.322 4.322 4.249 0.073 RESID 8 (K): H 8.953 8.953 9.308 -0.355 RESID 9 (H): HA 5.065 5.065 4.723 0.342 RESID 9 (H): H 8.082 8.082 7.076 1.006 RESID 10 (S): HA 4.778 4.778 4.245 0.533 RESID 10 (S): H 9.928 9.928 8.871 1.057 RESID 12 (Q): HA 4.234 4.234 4.469 -0.235 RESID 12 (Q): H 7.440 7.440 7.793 -0.353 RESID 13 (C): HA 4.698 4.698 4.424 0.274 RESID 13 (C): H 8.033 8.033 8.129 -0.096 RESID 14 (L): HA 4.130 4.130 4.037 0.093 RESID 14 (L): H 7.060 7.060 7.885 -0.825 RESID 15 (K): HA 4.199 4.199 4.103 0.096 RESID 15 (K): H 9.022 9.022 7.714 1.308 RESID 16 (P): HA 4.187 4.187 4.429 -0.242 RESID 17 (C): HA 4.402 4.402 4.230 0.172 RESID 17 (C): H 7.937 7.937 8.017 -0.080 RESID 18 (K): HA 4.250 4.250 4.424 -0.174 RESID 18 (K): H 7.812 7.812 7.762 0.050 RESID 19 (K): HA 4.008 4.008 4.122 -0.115 RESID 19 (K): H 8.481 8.481 7.447 1.034 RESID 20 (A): HA 4.390 4.390 4.222 0.168 RESID 20 (A): H 7.327 7.327 7.579 -0.252 RESID 21 (G): H 7.912 7.912 7.808 0.104 RESID 22 (M): HA 4.513 4.513 4.927 -0.414 RESID 22 (M): H 8.041 8.041 7.763 0.278 RESID 23 (R): HA 4.420 4.420 4.095 0.325 RESID 23 (R): H 8.476 8.476 8.351 0.125 RESID 24 (F): HA 4.315 4.315 4.706 -0.391 RESID 24 (F): H 8.155 8.155 7.113 1.042 RESID 25 (G): H 8.036 8.036 8.378 -0.342 RESID 26 (K): HA 4.575 4.575 4.683 -0.108 RESID 26 (K): H 8.982 8.982 8.174 0.808 RESID 27 (C): HA 4.768 4.768 5.014 -0.246 RESID 27 (C): H 8.743 8.743 8.555 0.188 RESID 28 (I): HA 4.286 4.286 4.249 0.037 RESID 28 (I): H 8.839 8.839 8.721 0.118 RESID 29 (N): HA 4.290 4.290 4.774 -0.484 RESID 29 (N): H 9.399 9.399 8.591 0.808 RESID 30 (G): H 8.154 8.154 7.941 0.213 RESID 31 (K): HA 5.364 5.364 5.053 0.311 RESID 31 (K): H 7.633 7.633 7.679 -0.046 RESID 32 (C): HA 4.915 4.915 5.258 -0.343 RESID 32 (C): H 8.315 8.315 8.959 -0.644 RESID 33 (D): HA 5.091 5.091 4.764 0.327 RESID 33 (D): H 9.453 9.453 8.077 1.376 RESID 34 (C): HA 5.188 5.188 4.961 0.227 RESID 34 (C): H 8.992 8.992 8.598 0.394 RESID 35 (T): HA 4.881 4.881 4.862 0.019 RESID 35 (T): H 8.676 8.676 8.717 -0.041 RESID 36 (P): HA 4.312 4.312 4.583 -0.271 N HA C CA CB H RESID 3 (I): ----- 0.203 ----- ----- ----- -0.440 RESID 4 (N): ----- -0.350 ----- ----- ----- 0.290 RESID 5 (V): ----- -0.222 ----- ----- ----- -0.182 RESID 6 (D): ----- -0.519 ----- ----- ----- 0.244 RESID 7 (C): ----- -0.298 ----- ----- ----- -0.363 RESID 8 (K): ----- 0.073 ----- ----- ----- -0.355 RESID 9 (H): ----- 0.342 ----- ----- ----- 1.006 RESID 10 (S): ----- 0.533 ----- ----- ----- 1.057 RESID 12 (Q): ----- -0.235 ----- ----- ----- -0.353 RESID 13 (C): ----- 0.274 ----- ----- ----- -0.096 RESID 14 (L): ----- 0.093 ----- ----- ----- -0.825 RESID 15 (K): ----- 0.096 ----- ----- ----- 1.308 RESID 16 (P): ----- -0.242 ----- ----- ----- ----- RESID 17 (C): ----- 0.172 ----- ----- ----- -0.080 RESID 18 (K): ----- -0.174 ----- ----- ----- 0.050 RESID 19 (K): ----- -0.115 ----- ----- ----- 1.034 RESID 20 (A): ----- 0.168 ----- ----- ----- -0.252 RESID 21 (G): ----- ----- ----- ----- ----- 0.104 RESID 22 (M): ----- -0.414 ----- ----- ----- 0.278 RESID 23 (R): ----- 0.325 ----- ----- ----- 0.125 RESID 24 (F): ----- -0.391 ----- ----- ----- 1.042 RESID 25 (G): ----- ----- ----- ----- ----- -0.342 RESID 26 (K): ----- -0.108 ----- ----- ----- 0.808 RESID 27 (C): ----- -0.246 ----- ----- ----- 0.188 RESID 28 (I): ----- 0.037 ----- ----- ----- 0.118 RESID 29 (N): ----- -0.484 ----- ----- ----- 0.808 RESID 30 (G): ----- ----- ----- ----- ----- 0.213 RESID 31 (K): ----- 0.311 ----- ----- ----- -0.046 RESID 32 (C): ----- -0.343 ----- ----- ----- -0.644 RESID 33 (D): ----- 0.327 ----- ----- ----- 1.376 RESID 34 (C): ----- 0.227 ----- ----- ----- 0.394 RESID 35 (T): ----- 0.019 ----- ----- ----- -0.041 RESID 36 (P): ----- -0.271 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 40 Average Difference: -0.011 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 32 Average Difference: -0.227 +/- 0.587 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.050 1.040 RESID 3 (I): HA 4.640 4.640 4.642 -0.002 RESID 3 (I): H 8.120 8.120 8.726 -0.606 RESID 4 (N): HA 4.643 4.643 4.939 -0.296 RESID 4 (N): H 8.860 8.860 8.477 0.383 RESID 5 (V): HA 4.101 4.101 4.230 -0.129 RESID 5 (V): H 7.507 7.507 8.298 -0.791 RESID 6 (D): HA 5.086 5.086 5.056 0.030 RESID 6 (D): H 8.417 8.417 8.331 0.086 RESID 7 (C): HA 4.587 4.587 5.161 -0.574 RESID 7 (C): H 8.162 8.162 8.674 -0.512 RESID 8 (K): HA 4.322 4.322 4.267 0.055 RESID 8 (K): H 8.953 8.953 8.878 0.075 RESID 9 (H): HA 5.065 5.065 4.742 0.323 RESID 9 (H): H 8.082 8.082 7.542 0.540 RESID 10 (S): HA 4.778 4.778 4.216 0.562 RESID 10 (S): H 9.928 9.928 8.795 1.133 RESID 12 (Q): HA 4.234 4.234 4.400 -0.166 RESID 12 (Q): H 7.440 7.440 7.520 -0.080 RESID 13 (C): HA 4.698 4.698 4.400 0.298 RESID 13 (C): H 8.033 8.033 7.917 0.116 RESID 14 (L): HA 4.130 4.130 3.977 0.153 RESID 14 (L): H 7.060 7.060 7.798 -0.738 RESID 15 (K): HA 4.199 4.199 4.096 0.103 RESID 15 (K): H 9.022 9.022 7.551 1.471 RESID 16 (P): HA 4.187 4.187 4.352 -0.165 RESID 17 (C): HA 4.402 4.402 4.234 0.168 RESID 17 (C): H 7.937 7.937 7.886 0.051 RESID 18 (K): HA 4.250 4.250 4.477 -0.227 RESID 18 (K): H 7.812 7.812 7.986 -0.174 RESID 19 (K): HA 4.008 4.008 4.103 -0.095 RESID 19 (K): H 8.481 8.481 7.383 1.098 RESID 20 (A): HA 4.390 4.390 4.310 0.080 RESID 20 (A): H 7.327 7.327 7.542 -0.215 RESID 21 (G): H 7.912 7.912 7.487 0.425 RESID 22 (M): HA 4.513 4.513 4.736 -0.223 RESID 22 (M): H 8.041 8.041 7.883 0.158 RESID 23 (R): HA 4.420 4.420 4.059 0.361 RESID 23 (R): H 8.476 8.476 8.153 0.323 RESID 24 (F): HA 4.315 4.315 4.863 -0.548 RESID 24 (F): H 8.155 8.155 7.385 0.770 RESID 25 (G): H 8.036 8.036 8.515 -0.479 RESID 26 (K): HA 4.575 4.575 4.638 -0.063 RESID 26 (K): H 8.982 8.982 8.269 0.713 RESID 27 (C): HA 4.768 4.768 5.059 -0.291 RESID 27 (C): H 8.743 8.743 8.511 0.232 RESID 28 (I): HA 4.286 4.286 4.210 0.076 RESID 28 (I): H 8.839 8.839 8.728 0.111 RESID 29 (N): HA 4.290 4.290 4.670 -0.380 RESID 29 (N): H 9.399 9.399 8.608 0.791 RESID 30 (G): H 8.154 8.154 7.927 0.227 RESID 31 (K): HA 5.364 5.364 4.619 0.745 RESID 31 (K): H 7.633 7.633 7.599 0.034 RESID 32 (C): HA 4.915 4.915 5.205 -0.290 RESID 32 (C): H 8.315 8.315 8.928 -0.613 RESID 33 (D): HA 5.091 5.091 4.718 0.373 RESID 33 (D): H 9.453 9.453 7.948 1.505 RESID 34 (C): HA 5.188 5.188 4.970 0.218 RESID 34 (C): H 8.992 8.992 8.677 0.315 RESID 35 (T): HA 4.881 4.881 4.971 -0.090 RESID 35 (T): H 8.676 8.676 8.918 -0.242 RESID 36 (P): HA 4.312 4.312 4.647 -0.335 N HA C CA CB H RESID 3 (I): ----- -0.002 ----- ----- ----- -0.606 RESID 4 (N): ----- -0.296 ----- ----- ----- 0.383 RESID 5 (V): ----- -0.129 ----- ----- ----- -0.791 RESID 6 (D): ----- 0.030 ----- ----- ----- 0.086 RESID 7 (C): ----- -0.574 ----- ----- ----- -0.512 RESID 8 (K): ----- 0.055 ----- ----- ----- 0.075 RESID 9 (H): ----- 0.323 ----- ----- ----- 0.540 RESID 10 (S): ----- 0.562 ----- ----- ----- 1.133 RESID 12 (Q): ----- -0.166 ----- ----- ----- -0.080 RESID 13 (C): ----- 0.298 ----- ----- ----- 0.116 RESID 14 (L): ----- 0.153 ----- ----- ----- -0.738 RESID 15 (K): ----- 0.103 ----- ----- ----- 1.471 RESID 16 (P): ----- -0.165 ----- ----- ----- ----- RESID 17 (C): ----- 0.168 ----- ----- ----- 0.051 RESID 18 (K): ----- -0.227 ----- ----- ----- -0.174 RESID 19 (K): ----- -0.095 ----- ----- ----- 1.098 RESID 20 (A): ----- 0.080 ----- ----- ----- -0.215 RESID 21 (G): ----- ----- ----- ----- ----- 0.425 RESID 22 (M): ----- -0.223 ----- ----- ----- 0.158 RESID 23 (R): ----- 0.361 ----- ----- ----- 0.323 RESID 24 (F): ----- -0.548 ----- ----- ----- 0.770 RESID 25 (G): ----- ----- ----- ----- ----- -0.479 RESID 26 (K): ----- -0.063 ----- ----- ----- 0.713 RESID 27 (C): ----- -0.291 ----- ----- ----- 0.232 RESID 28 (I): ----- 0.076 ----- ----- ----- 0.111 RESID 29 (N): ----- -0.380 ----- ----- ----- 0.791 RESID 30 (G): ----- ----- ----- ----- ----- 0.227 RESID 31 (K): ----- 0.745 ----- ----- ----- 0.034 RESID 32 (C): ----- -0.290 ----- ----- ----- -0.613 RESID 33 (D): ----- 0.373 ----- ----- ----- 1.505 RESID 34 (C): ----- 0.218 ----- ----- ----- 0.315 RESID 35 (T): ----- -0.090 ----- ----- ----- -0.242 RESID 36 (P): ----- -0.335 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 40 Average Difference: -0.036 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 32 Average Difference: -0.223 +/- 0.614 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 7.760 1.330 RESID 3 (I): HA 4.640 4.640 4.514 0.126 RESID 3 (I): H 8.120 8.120 8.530 -0.410 RESID 4 (N): HA 4.643 4.643 4.780 -0.137 RESID 4 (N): H 8.860 8.860 8.446 0.414 RESID 5 (V): HA 4.101 4.101 4.290 -0.189 RESID 5 (V): H 7.507 7.507 7.968 -0.461 RESID 6 (D): HA 5.086 5.086 5.648 -0.562 RESID 6 (D): H 8.417 8.417 8.324 0.093 RESID 7 (C): HA 4.587 4.587 4.905 -0.318 RESID 7 (C): H 8.162 8.162 8.172 -0.010 RESID 8 (K): HA 4.322 4.322 4.382 -0.060 RESID 8 (K): H 8.953 8.953 8.907 0.046 RESID 9 (H): HA 5.065 5.065 4.614 0.451 RESID 9 (H): H 8.082 8.082 7.147 0.935 RESID 10 (S): HA 4.778 4.778 4.297 0.481 RESID 10 (S): H 9.928 9.928 8.649 1.279 RESID 12 (Q): HA 4.234 4.234 4.491 -0.257 RESID 12 (Q): H 7.440 7.440 7.478 -0.038 RESID 13 (C): HA 4.698 4.698 4.391 0.307 RESID 13 (C): H 8.033 8.033 7.685 0.348 RESID 14 (L): HA 4.130 4.130 3.913 0.217 RESID 14 (L): H 7.060 7.060 7.405 -0.345 RESID 15 (K): HA 4.199 4.199 4.076 0.123 RESID 15 (K): H 9.022 9.022 8.524 0.498 RESID 16 (P): HA 4.187 4.187 4.323 -0.136 RESID 17 (C): HA 4.402 4.402 4.204 0.198 RESID 17 (C): H 7.937 7.937 8.152 -0.215 RESID 18 (K): HA 4.250 4.250 4.272 -0.022 RESID 18 (K): H 7.812 7.812 8.158 -0.346 RESID 19 (K): HA 4.008 4.008 4.112 -0.104 RESID 19 (K): H 8.481 8.481 7.729 0.752 RESID 20 (A): HA 4.390 4.390 4.221 0.169 RESID 20 (A): H 7.327 7.327 7.672 -0.345 RESID 21 (G): H 7.912 7.912 8.016 -0.104 RESID 22 (M): HA 4.513 4.513 4.845 -0.332 RESID 22 (M): H 8.041 8.041 8.090 -0.049 RESID 23 (R): HA 4.420 4.420 4.228 0.192 RESID 23 (R): H 8.476 8.476 8.188 0.288 RESID 24 (F): HA 4.315 4.315 4.788 -0.473 RESID 24 (F): H 8.155 8.155 6.927 1.228 RESID 25 (G): H 8.036 8.036 8.486 -0.450 RESID 26 (K): HA 4.575 4.575 4.719 -0.144 RESID 26 (K): H 8.982 8.982 8.733 0.249 RESID 27 (C): HA 4.768 4.768 4.735 0.033 RESID 27 (C): H 8.743 8.743 8.517 0.226 RESID 28 (I): HA 4.286 4.286 4.237 0.049 RESID 28 (I): H 8.839 8.839 9.008 -0.169 RESID 29 (N): HA 4.290 4.290 4.496 -0.206 RESID 29 (N): H 9.399 9.399 8.518 0.881 RESID 30 (G): H 8.154 8.154 8.187 -0.033 RESID 31 (K): HA 5.364 5.364 5.163 0.201 RESID 31 (K): H 7.633 7.633 7.443 0.190 RESID 32 (C): HA 4.915 4.915 5.340 -0.425 RESID 32 (C): H 8.315 8.315 9.011 -0.696 RESID 33 (D): HA 5.091 5.091 4.748 0.343 RESID 33 (D): H 9.453 9.453 8.034 1.419 RESID 34 (C): HA 5.188 5.188 5.582 -0.394 RESID 34 (C): H 8.992 8.992 8.735 0.257 RESID 35 (T): HA 4.881 4.881 4.912 -0.031 RESID 35 (T): H 8.676 8.676 8.673 0.003 RESID 36 (P): HA 4.312 4.312 4.550 -0.238 N HA C CA CB H RESID 3 (I): ----- 0.126 ----- ----- ----- -0.410 RESID 4 (N): ----- -0.137 ----- ----- ----- 0.414 RESID 5 (V): ----- -0.189 ----- ----- ----- -0.461 RESID 6 (D): ----- -0.562 ----- ----- ----- 0.093 RESID 7 (C): ----- -0.318 ----- ----- ----- -0.010 RESID 8 (K): ----- -0.060 ----- ----- ----- 0.046 RESID 9 (H): ----- 0.451 ----- ----- ----- 0.935 RESID 10 (S): ----- 0.481 ----- ----- ----- 1.279 RESID 12 (Q): ----- -0.257 ----- ----- ----- -0.038 RESID 13 (C): ----- 0.307 ----- ----- ----- 0.348 RESID 14 (L): ----- 0.217 ----- ----- ----- -0.345 RESID 15 (K): ----- 0.123 ----- ----- ----- 0.498 RESID 16 (P): ----- -0.136 ----- ----- ----- ----- RESID 17 (C): ----- 0.198 ----- ----- ----- -0.215 RESID 18 (K): ----- -0.022 ----- ----- ----- -0.346 RESID 19 (K): ----- -0.104 ----- ----- ----- 0.752 RESID 20 (A): ----- 0.169 ----- ----- ----- -0.345 RESID 21 (G): ----- ----- ----- ----- ----- -0.104 RESID 22 (M): ----- -0.332 ----- ----- ----- -0.049 RESID 23 (R): ----- 0.192 ----- ----- ----- 0.288 RESID 24 (F): ----- -0.473 ----- ----- ----- 1.228 RESID 25 (G): ----- ----- ----- ----- ----- -0.450 RESID 26 (K): ----- -0.144 ----- ----- ----- 0.249 RESID 27 (C): ----- 0.033 ----- ----- ----- 0.226 RESID 28 (I): ----- 0.049 ----- ----- ----- -0.169 RESID 29 (N): ----- -0.206 ----- ----- ----- 0.881 RESID 30 (G): ----- ----- ----- ----- ----- -0.033 RESID 31 (K): ----- 0.201 ----- ----- ----- 0.190 RESID 32 (C): ----- -0.425 ----- ----- ----- -0.696 RESID 33 (D): ----- 0.343 ----- ----- ----- 1.419 RESID 34 (C): ----- -0.394 ----- ----- ----- 0.257 RESID 35 (T): ----- -0.031 ----- ----- ----- 0.003 RESID 36 (P): ----- -0.238 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 40 Average Difference: 0.012 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 32 Average Difference: -0.211 +/- 0.570 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 9.090 9.090 8.220 0.870 RESID 3 (I): HA 4.640 4.640 4.455 0.185 RESID 3 (I): H 8.120 8.120 8.345 -0.225 RESID 4 (N): HA 4.643 4.643 4.910 -0.267 RESID 4 (N): H 8.860 8.860 8.533 0.327 RESID 5 (V): HA 4.101 4.101 4.270 -0.169 RESID 5 (V): H 7.507 7.507 8.028 -0.521 RESID 6 (D): HA 5.086 5.086 4.922 0.164 RESID 6 (D): H 8.417 8.417 8.376 0.041 RESID 7 (C): HA 4.587 4.587 4.538 0.049 RESID 7 (C): H 8.162 8.162 8.516 -0.354 RESID 8 (K): HA 4.322 4.322 4.162 0.160 RESID 8 (K): H 8.953 8.953 8.785 0.168 RESID 9 (H): HA 5.065 5.065 4.675 0.390 RESID 9 (H): H 8.082 8.082 7.072 1.010 RESID 10 (S): HA 4.778 4.778 4.306 0.472 RESID 10 (S): H 9.928 9.928 8.645 1.283 RESID 12 (Q): HA 4.234 4.234 4.458 -0.224 RESID 12 (Q): H 7.440 7.440 7.734 -0.294 RESID 13 (C): HA 4.698 4.698 4.502 0.196 RESID 13 (C): H 8.033 8.033 7.899 0.134 RESID 14 (L): HA 4.130 4.130 4.207 -0.077 RESID 14 (L): H 7.060 7.060 7.706 -0.646 RESID 15 (K): HA 4.199 4.199 4.048 0.151 RESID 15 (K): H 9.022 9.022 8.067 0.955 RESID 16 (P): HA 4.187 4.187 4.352 -0.165 RESID 17 (C): HA 4.402 4.402 4.309 0.093 RESID 17 (C): H 7.937 7.937 7.795 0.142 RESID 18 (K): HA 4.250 4.250 4.417 -0.167 RESID 18 (K): H 7.812 7.812 8.316 -0.504 RESID 19 (K): HA 4.008 4.008 4.118 -0.110 RESID 19 (K): H 8.481 8.481 7.621 0.860 RESID 20 (A): HA 4.390 4.390 4.275 0.115 RESID 20 (A): H 7.327 7.327 7.516 -0.189 RESID 21 (G): H 7.912 7.912 7.684 0.228 RESID 22 (M): HA 4.513 4.513 4.682 -0.169 RESID 22 (M): H 8.041 8.041 8.144 -0.103 RESID 23 (R): HA 4.420 4.420 4.207 0.213 RESID 23 (R): H 8.476 8.476 8.436 0.040 RESID 24 (F): HA 4.315 4.315 4.758 -0.443 RESID 24 (F): H 8.155 8.155 7.219 0.936 RESID 25 (G): H 8.036 8.036 8.400 -0.364 RESID 26 (K): HA 4.575 4.575 4.650 -0.075 RESID 26 (K): H 8.982 8.982 8.022 0.960 RESID 27 (C): HA 4.768 4.768 4.653 0.115 RESID 27 (C): H 8.743 8.743 8.528 0.215 RESID 28 (I): HA 4.286 4.286 4.348 -0.062 RESID 28 (I): H 8.839 8.839 8.872 -0.033 RESID 29 (N): HA 4.290 4.290 4.509 -0.219 RESID 29 (N): H 9.399 9.399 8.520 0.879 RESID 30 (G): H 8.154 8.154 8.211 -0.057 RESID 31 (K): HA 5.364 5.364 4.942 0.422 RESID 31 (K): H 7.633 7.633 7.187 0.446 RESID 32 (C): HA 4.915 4.915 5.161 -0.246 RESID 32 (C): H 8.315 8.315 8.583 -0.268 RESID 33 (D): HA 5.091 5.091 4.739 0.352 RESID 33 (D): H 9.453 9.453 8.164 1.289 RESID 34 (C): HA 5.188 5.188 4.890 0.298 RESID 34 (C): H 8.992 8.992 8.021 0.971 RESID 35 (T): HA 4.881 4.881 4.718 0.163 RESID 35 (T): H 8.676 8.676 8.580 0.096 RESID 36 (P): HA 4.312 4.312 4.594 -0.282 N HA C CA CB H RESID 3 (I): ----- 0.185 ----- ----- ----- -0.225 RESID 4 (N): ----- -0.267 ----- ----- ----- 0.327 RESID 5 (V): ----- -0.169 ----- ----- ----- -0.521 RESID 6 (D): ----- 0.164 ----- ----- ----- 0.041 RESID 7 (C): ----- 0.049 ----- ----- ----- -0.354 RESID 8 (K): ----- 0.160 ----- ----- ----- 0.168 RESID 9 (H): ----- 0.390 ----- ----- ----- 1.010 RESID 10 (S): ----- 0.472 ----- ----- ----- 1.283 RESID 12 (Q): ----- -0.224 ----- ----- ----- -0.294 RESID 13 (C): ----- 0.196 ----- ----- ----- 0.134 RESID 14 (L): ----- -0.077 ----- ----- ----- -0.646 RESID 15 (K): ----- 0.151 ----- ----- ----- 0.955 RESID 16 (P): ----- -0.165 ----- ----- ----- ----- RESID 17 (C): ----- 0.093 ----- ----- ----- 0.142 RESID 18 (K): ----- -0.167 ----- ----- ----- -0.504 RESID 19 (K): ----- -0.110 ----- ----- ----- 0.860 RESID 20 (A): ----- 0.115 ----- ----- ----- -0.189 RESID 21 (G): ----- ----- ----- ----- ----- 0.228 RESID 22 (M): ----- -0.169 ----- ----- ----- -0.103 RESID 23 (R): ----- 0.213 ----- ----- ----- 0.040 RESID 24 (F): ----- -0.443 ----- ----- ----- 0.936 RESID 25 (G): ----- ----- ----- ----- ----- -0.364 RESID 26 (K): ----- -0.075 ----- ----- ----- 0.960 RESID 27 (C): ----- 0.115 ----- ----- ----- 0.215 RESID 28 (I): ----- -0.062 ----- ----- ----- -0.033 RESID 29 (N): ----- -0.219 ----- ----- ----- 0.879 RESID 30 (G): ----- ----- ----- ----- ----- -0.057 RESID 31 (K): ----- 0.422 ----- ----- ----- 0.446 RESID 32 (C): ----- -0.246 ----- ----- ----- -0.268 RESID 33 (D): ----- 0.352 ----- ----- ----- 1.289 RESID 34 (C): ----- 0.298 ----- ----- ----- 0.971 RESID 35 (T): ----- 0.163 ----- ----- ----- 0.096 RESID 36 (P): ----- -0.282 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 40 Average Difference: -0.063 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 32 Average Difference: -0.259 +/- 0.569 ppm